2-methyl-4-(3-{4-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 396011
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: C(=O)(N1CCC(CC1)CCN1CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)CCN1CCCC1
• InChI: InChI=1S/C23H36N2O2/c1-23(2,27)12-8-20-6-5-7-21(18-20)22(26)25-16-10-19(11-17-25)9-15-24-13-3-4-14-24/h5-7,18-19,27H,3-4,8-17H2,1-2H3
• InChIKey: DWNGHYNBAIBHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{4-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{4-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-({4-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2786469
• LogD (pH = 7.4): 0.49949512
• Log P: 3.1940894
• 摩尔折射率: 112.6468 cm^3
• 极化性: 43.24087 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7