4-(4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)piperidin-4-ol

• ChemBase编号: 778044
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: N1(C(c2cc(c3ccc(C4(CCNCC4)O)cc3)ccc2)C)CCCC1
• Canonical SMILES: CC(c1cccc(c1)c1ccc(cc1)C1(O)CCNCC1)N1CCCC1
• InChI: InChI=1S/C23H30N2O/c1-18(25-15-2-3-16-25)20-5-4-6-21(17-20)19-7-9-22(10-8-19)23(26)11-13-24-14-12-23/h4-10,17-18,24,26H,2-3,11-16H2,1H3
• InChIKey: HNCSNGIMDRIEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)piperidin-4-ol
• IUPAC传统名: 4-(4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)piperidin-4-ol
• 别名: 4-[3'-(1-pyrrolidin-1-ylethyl)biphenyl-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.985595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4117317
• LogD (pH = 7.4): -1.1869532
• Log P: 3.1844175
• 摩尔折射率: 108.5586 cm^3
• 极化性: 43.85572 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.53
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4