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

• ChemBase编号: 645978
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C27H38N4O3/c1-20-5-10-26(15-29-20)34-19-22-14-23(27(33)28-12-11-24-4-3-13-30(24)2)18-31(17-22)16-21-6-8-25(32)9-7-21/h5-10,15,22-24,32H,3-4,11-14,16-19H2,1-2H3,(H,28,33)/t22-,23+,24?/m0/s1
• InChIKey: JJKOZGHJHHWOLD-XAGPSQNTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(4-hydroxybenzyl)-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: 9.765896
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.458296
• LogD (pH = 7.4): -1.192074
• Log P: 1.304235
• 摩尔折射率: 134.6201 cm^3
• 极化性: 52.496346 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.42
• LOG S: -3.4
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 9