N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-phenylcyclohexane-1-carboxamide

• ChemBase编号: 474202
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C(=O)(C1(c2ccccc2)CCCCC1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C24H37N3O/c1-26-17-12-22(13-18-26)27-16-8-11-21(19-27)25-23(28)24(14-6-3-7-15-24)20-9-4-2-5-10-20/h2,4-5,9-10,21-22H,3,6-8,11-19H2,1H3,(H,25,28)
• InChIKey: DRIWYXHRZSGCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-phenylcyclohexane-1-carboxamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.85781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2319266
• LogD (pH = 7.4): 1.4422618
• Log P: 3.5077233
• 摩尔折射率: 115.8422 cm^3
• 极化性: 45.57529 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -3.52
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4