1-[1-(2-phenylethyl)piperidin-4-yl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 502497
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: N1(CC(C(=O)NCC2CCNCC2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCC1CCNCC1
• InChI: InChI=1S/C25H40N4O/c30-25(27-19-22-8-13-26-14-9-22)23-7-4-15-29(20-23)24-11-17-28(18-12-24)16-10-21-5-2-1-3-6-21/h1-3,5-6,22-24,26H,4,7-20H2,(H,27,30)
• InChIKey: HIRLMPOTUSVEON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.068287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.6597824
• LogD (pH = 7.4): -3.6267154
• Log P: 1.9802204
• 摩尔折射率: 124.728 cm^3
• 极化性: 48.86759 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 2.61
• LOG S: -4.44
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7