1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}azetidin-3-ol

• ChemBase编号: 408869
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C2CN(C3CCN(CC3)CCc3ccccc3)CCC2)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-21-16-25(17-21)22(27)19-7-4-11-24(15-19)20-9-13-23(14-10-20)12-8-18-5-2-1-3-6-18/h1-3,5-6,19-21,26H,4,7-17H2
• InChIKey: BSJRKEJHGHVDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}azetidin-3-ol
• IUPAC传统名: 1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}azetidin-3-ol
• 别名: 1-{[1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]carbonyl}azetidin-3-ol

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.35
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -4.1354733
• LogD (pH = 7.4): -1.7704009
• Log P: 1.2976776
• 摩尔折射率: 108.6438 cm^3
• 极化性: 42.413372 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.755831
• 质子受体: 4