1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 446511
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)CN(C1CCN(CC1)C)C
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C20H31N3O2/c1-21-10-8-18(9-11-21)22(2)15-20(24)23-12-6-16-4-5-19(25-3)14-17(16)7-13-23/h4-5,14,18H,6-13,15H2,1-3H3
• InChIKey: YVOWUOGSZNKVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethanone
• 别名: N-[2-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-2-oxoethyl]-N,1-dimethylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0803552
• LogD (pH = 7.4): -0.7122352
• Log P: 1.2307199
• 摩尔折射率: 102.2798 cm^3
• 极化性: 39.5886 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.95
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4