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

• ChemBase编号: 346124
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)NC1CCNCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NC1CCNCC1
• InChI: InChI=1S/C24H38N4O/c29-24(26-22-8-13-25-14-9-22)21-7-4-15-28(19-21)23-11-17-27(18-12-23)16-10-20-5-2-1-3-6-20/h1-3,5-6,21-23,25H,4,7-19H2,(H,26,29)
• InChIKey: BDJNTIOUTKKWED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.111845
• LogD (pH = 7.4): -4.00781
• Log P: 1.5196197
• 摩尔折射率: 119.91 cm^3
• 极化性: 47.02254 Å^3
• 极化表面积: 47.61 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: 2.34
• LOG S: -4.1
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6