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

• ChemBase编号: 662553
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H36N2O2/c1-23(2,27)13-11-19-8-7-9-20(18-19)22(26)25-16-4-3-10-21(25)12-17-24-14-5-6-15-24/h7-9,18,21,27H,3-6,10-17H2,1-2H3
• InChIKey: HWXQXDLIKYIIBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.022650726
• LogD (pH = 7.4): 1.3514487
• Log P: 3.328805
• 摩尔折射率: 112.3964 cm^3
• 极化性: 43.24084 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: 2.59
• LOG S: -4.13
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7