(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 852254
• 分子式: C29H42N4O4
• 平均质量: 510.66818
• 单一同位素质量: 510.32060584
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C29H42N4O4/c1-21-7-9-26(16-31-21)37-20-23-14-24(29(34)30-12-11-25-6-5-13-32(25)2)19-33(18-23)17-22-8-10-27(35-3)28(15-22)36-4/h7-10,15-16,23-25H,5-6,11-14,17-20H2,1-4H3,(H,30,34)/t23-,24+,25?/m0/s1
• InChIKey: NIEVCEWZWKAJPZ-ZXABPTRBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.26397
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.256488
• LogD (pH = 7.4): -0.94354254
• Log P: 2.0069208
• 摩尔折射率: 145.5656 cm^3
• 极化性: 56.928158 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.06
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9