(3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 546902
• 分子式: C29H42N4O2
• 平均质量: 478.66938
• 单一同位素质量: 478.3307766
• SMILES: [C@H]1(C(=O)NCC2N(CCC2)CC)CN(C[C@H](C1)CN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H42N4O2/c1-2-33-11-5-8-28(33)18-30-29(34)27-17-24(20-31-12-14-35-15-13-31)21-32(22-27)19-23-9-10-25-6-3-4-7-26(25)16-23/h3-4,6-7,9-10,16,24,27-28H,2,5,8,11-15,17-22H2,1H3,(H,30,34)/t24-,27-,28?/m1/s1
• InChIKey: KTDWIPLZTCWMHI-GJSYQGSMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(4-morpholinylmethyl)-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.956532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1218615
• LogD (pH = 7.4): -0.8062954
• Log P: 2.8509848
• 摩尔折射率: 143.0794 cm^3
• 极化性: 57.16147 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -1.91
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7