(1R,3S)-3-(3,3-diphenylpiperidine-1-carbonyl)cyclopentan-1-amine

• ChemBase编号: 645085
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: N1(C(=O)[C@@H]2C[C@H](N)CC2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N2O/c24-21-13-12-18(16-21)22(26)25-15-7-14-23(17-25,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,18,21H,7,12-17,24H2/t18-,21+/m0/s1
• InChIKey: JRHWJFBNZUYLQS-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(3,3-diphenylpiperidine-1-carbonyl)cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-(3,3-diphenylpiperidine-1-carbonyl)cyclopentan-1-amine
• 别名: (1R*,3S*)-3-[(3,3-diphenylpiperidin-1-yl)carbonyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.42883343
• LogD (pH = 7.4): 0.8331112
• Log P: 3.4533448
• 摩尔折射率: 115.8836 cm^3
• 极化性: 41.495354 Å^3
• 极化表面积: 46.33 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: 1
• Log P: 3.56
• LOG S: -5.07
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3