(3S)-N,N-dimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)azepan-3-amine

• ChemBase编号: 856734
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(C(=O)N2C[C@@H](N(C)C)CCCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1c(C)nccc1c1ccccc1)C
• InChI: InChI=1S/C21H27N3O/c1-16-20(19(12-13-22-16)17-9-5-4-6-10-17)21(25)24-14-8-7-11-18(15-24)23(2)3/h4-6,9-10,12-13,18H,7-8,11,14-15H2,1-3H3/t18-/m0/s1
• InChIKey: UNWXNTSNAGKXMP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.54521835
• LogD (pH = 7.4): 1.152882
• Log P: 2.7609391
• 摩尔折射率: 102.3319 cm^3
• 极化性: 40.56036 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3