(3R,4R)-3,4-dimethyl-1-[4-(piperidin-1-yl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 684099
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C18H26N2O2/c1-14-12-20(13-18(14,2)22)17(21)15-6-8-16(9-7-15)19-10-4-3-5-11-19/h6-9,14,22H,3-5,10-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: HANJLQJSGLRVNF-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[4-(piperidin-1-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[4-(piperidin-1-yl)benzoyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[4-(1-piperidinyl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2329078
• LogD (pH = 7.4): 2.2474597
• Log P: 2.2476482
• 摩尔折射率: 89.4139 cm^3
• 极化性: 33.71541 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: 1.41
• LOG S: -2.61
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2