(3R,5R)-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 469186
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCCC1)Cc1ccncc1
• Canonical SMILES: CC(CNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)12-23-21(26)20-11-19(14-24-9-3-4-10-24)15-25(16-20)13-18-5-7-22-8-6-18/h5-8,17,19-20H,3-4,9-16H2,1-2H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: BYTHFWJESRCLCJ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-isobutyl-1-(4-pyridinylmethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.863181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5735471
• LogD (pH = 7.4): -0.98082566
• Log P: 1.6714199
• 摩尔折射率: 106.7041 cm^3
• 极化性: 41.703 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.66
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6