N,N-diethyl-1-{1-[(4-methylphenyl)methyl]-7-oxoazepan-4-yl}piperidine-3-carboxamide

• ChemBase编号: 508211
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)CCC(N2CC(C(=O)N(CC)CC)CCC2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(C(=O)CC1)Cc1ccc(cc1)C)CC
• InChI: InChI=1S/C24H37N3O2/c1-4-25(5-2)24(29)21-7-6-15-26(18-21)22-12-13-23(28)27(16-14-22)17-20-10-8-19(3)9-11-20/h8-11,21-22H,4-7,12-18H2,1-3H3
• InChIKey: CCGVSFCIBAFANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(4-methylphenyl)methyl]-7-oxoazepan-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(4-methylphenyl)methyl]-7-oxoazepan-4-yl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[1-(4-methylbenzyl)-7-oxo-4-azepanyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8415195
• LogD (pH = 7.4): 0.18109281
• Log P: 2.6033762
• 摩尔折射率: 118.7038 cm^3
• 极化性: 45.885635 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.66
• LOG S: -2.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4