(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide

• ChemBase编号: 735406
• 分子式: C28H40N4O4
• 平均质量: 496.6416
• 单一同位素质量: 496.30495578
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cnccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccnc2)C[C@H](C1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C28H40N4O4/c1-31-13-5-6-24(31)10-12-30-28(33)23-14-22(20-36-25-7-4-11-29-16-25)18-32(19-23)17-21-8-9-26(34-2)27(15-21)35-3/h4,7-9,11,15-16,22-24H,5-6,10,12-14,17-20H2,1-3H3,(H,30,33)/t22-,23+,24?/m0/s1
• InChIKey: CXIVCPRZQHAYKT-XAGPSQNTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-[(3-pyridinyloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.248102
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2666845
• LogD (pH = 7.4): -1.056373
• Log P: 1.8755505
• 摩尔折射率: 140.9741 cm^3
• 极化性: 55.16357 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.49
• LOG S: -2.26
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9