1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 840013
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H33N3O/c1-22(2)20-10-6-7-13-24(16-20)21(25)17-23-14-11-19(12-15-23)18-8-4-3-5-9-18/h3-5,8-9,19-20H,6-7,10-17H2,1-2H3/t20-/m0/s1
• InChIKey: HYXHQAYKTZZKFA-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: (3S)-N,N-dimethyl-1-[(4-phenylpiperidin-1-yl)acetyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9621284
• LogD (pH = 7.4): 0.36066464
• Log P: 2.5085292
• 摩尔折射率: 104.3052 cm^3
• 极化性: 40.69908 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.13
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4