1-[1-(2-phenylethyl)piperidin-4-yl]-N-[(1s,4s)-4-aminocyclohexyl]piperidine-3-carboxamide

• ChemBase编号: 369444
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H40N4O/c26-22-8-10-23(11-9-22)27-25(30)21-7-4-15-29(19-21)24-13-17-28(18-14-24)16-12-20-5-2-1-3-6-20/h1-3,5-6,21-24H,4,7-19,26H2,(H,27,30)/t21?,22-,23+
• InChIKey: DMXWRNSWEQLEGV-NOTZXAQLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)piperidin-4-yl]-N-[(1s,4s)-4-aminocyclohexyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-phenylethyl)piperidin-4-yl]-N-[(1s,4s)-4-aminocyclohexyl]piperidine-3-carboxamide
• 别名: N-(cis-4-aminocyclohexyl)-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.957746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.2525206
• LogD (pH = 7.4): -3.3795226
• Log P: 2.1815317
• 摩尔折射率: 124.0948 cm^3
• 极化性: 48.86759 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.38
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6