(4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenyl)methanol

• ChemBase编号: 510341
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ccc(cc3)CO)CC2)CCC1)N1CCCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H33N3O3/c27-17-18-5-7-19(8-6-18)22(28)25-14-9-21(10-15-25)26-13-3-4-20(16-26)23(29)24-11-1-2-12-24/h5-8,20-21,27H,1-4,9-17H2
• InChIKey: WJASJJYARZFBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenyl)methanol
• IUPAC传统名: (4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}phenyl)methanol
• 别名: (4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.891495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5714371
• LogD (pH = 7.4): -1.2633866
• Log P: 0.8059197
• 摩尔折射率: 114.5813 cm^3
• 极化性: 43.79027 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.7
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4