(3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 641079
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C18H25ClN2O2/c1-13-12-21(10-7-18(13,2)23)17(22)14-5-6-16(15(19)11-14)20-8-3-4-9-20/h5-6,11,13,23H,3-4,7-10,12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: RVIOSGZLUMHBHN-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[3-chloro-4-(1-pyrrolidinyl)benzoyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4670782
• LogD (pH = 7.4): 2.467084
• Log P: 2.4670842
• 摩尔折射率: 94.4831 cm^3
• 极化性: 35.601845 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2