3-(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 740003
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C23H34N4O3/c1-25(16-19-6-3-2-4-7-19)21(28)10-9-18-11-14-26(15-12-18)22(29)20-8-5-13-27(17-20)23(24)30/h2-4,6-7,18,20H,5,8-17H2,1H3,(H2,24,30)
• InChIKey: YDNZSFRCRVRDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonyl)piperidine-1-carboxamide
• 别名: 3-[(4-{3-[benzyl(methyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.875799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0241085
• LogD (pH = 7.4): 1.0241094
• Log P: 1.0241094
• 摩尔折射率: 116.5657 cm^3
• 极化性: 44.945606 Å^3
• 极化表面积: 86.95 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: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.65
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 6