methyl 2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)piperidine-1-carboxylate

• ChemBase编号: 575457
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(C(=O)N2CCc3c(CC2)ccc(c3)OC)CCCC1)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C1CCCCN1C(=O)OC
• InChI: InChI=1S/C19H26N2O4/c1-24-16-7-6-14-8-11-20(12-9-15(14)13-16)18(22)17-5-3-4-10-21(17)19(23)25-2/h6-7,13,17H,3-5,8-12H2,1-2H3
• InChIKey: JTSXXLKTKJVVHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.981783
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1124218
• LogD (pH = 7.4): 2.1124218
• Log P: 2.1124218
• 摩尔折射率: 94.6108 cm^3
• 极化性: 36.613003 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3