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

• ChemBase编号: 683331
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CCOC)CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H35N3O3/c1-29-18-12-22(27)26-16-10-21(11-17-26)25-14-8-20(9-15-25)23(28)24-13-7-19-5-3-2-4-6-19/h2-6,20-21H,7-18H2,1H3,(H,24,28)
• InChIKey: NABPQAJKHWBXHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.2997477
• LogD (pH = 7.4): -0.84293306
• Log P: 1.0097395
• 摩尔折射率: 115.3316 cm^3
• 极化性: 44.812405 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.042475
• 质子受体: 4