N-(pyridin-3-ylmethyl)-1-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 862546
• 分子式: C27H44N4O
• 平均质量: 440.66446
• 单一同位素质量: 440.35151205
• SMILES: N1(C2CC(CC(C2)(C)C)(C)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CC(C)(C)CC(C1)(C)C)NCc1cccnc1
• InChI: InChI=1S/C27H44N4O/c1-26(2)16-24(17-27(3,4)20-26)31-14-9-23(10-15-31)30-12-7-22(8-13-30)25(32)29-19-21-6-5-11-28-18-21/h5-6,11,18,22-24H,7-10,12-17,19-20H2,1-4H3,(H,29,32)
• InChIKey: HXGBWXYVQKUCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-1-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-1-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(3-pyridinylmethyl)-1'-(3,3,5,5-tetramethylcyclohexyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7230916
• LogD (pH = 7.4): -0.67020327
• Log P: 3.1870234
• 摩尔折射率: 132.0573 cm^3
• 极化性: 52.036 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.39
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5