(3S)-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]azepan-3-amine

• ChemBase编号: 621308
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: N1(C[C@@H](N(C)C)CCCC1)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C1CCN(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H33N3/c1-17-7-9-18(10-8-17)22-14-11-19(12-15-22)23-13-5-4-6-20(16-23)21(2)3/h7-10,19-20H,4-6,11-16H2,1-3H3/t20-/m0/s1
• InChIKey: YJAKYDMXVLAAEO-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.798995
• LogD (pH = 7.4): 0.5775911
• Log P: 3.5502949
• 摩尔折射率: 100.8102 cm^3
• 极化性: 38.821884 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.56
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3