3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 728903
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CC(C(=O)N2CCc3c(CC2)ccc(c3)OC)CCC1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-21(2)20(25)23-10-4-5-17(14-23)19(24)22-11-8-15-6-7-18(26-3)13-16(15)9-12-22/h6-7,13,17H,4-5,8-12,14H2,1-3H3
• InChIKey: KUXPIKZKYLPNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2956492
• LogD (pH = 7.4): 1.2956495
• Log P: 1.2956495
• 摩尔折射率: 101.7133 cm^3
• 极化性: 38.885372 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.99
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2