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

• ChemBase编号: 545040
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: C(=O)(N1CCC(C(N2CCCC2)C)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H36N2O2/c1-18(24-14-4-5-15-24)20-11-16-25(17-12-20)22(26)21-8-6-19(7-9-21)10-13-23(2,3)27/h6-9,18,20,27H,4-5,10-17H2,1-3H3
• InChIKey: PHFOWXOGWFSVJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24365424
• LogD (pH = 7.4): 0.2918756
• Log P: 3.2440493
• 摩尔折射率: 112.3876 cm^3
• 极化性: 43.240837 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6