1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}azetidin-3-ol

• ChemBase编号: 515015
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1(C(=O)c2c(OC3CCN(CC3)C3CCCC3)ccc(c2)Cl)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H27ClN2O3/c21-14-5-6-19(18(11-14)20(25)23-12-16(24)13-23)26-17-7-9-22(10-8-17)15-3-1-2-4-15/h5-6,11,15-17,24H,1-4,7-10,12-13H2
• InChIKey: HAAJDZYUPOYPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}azetidin-3-ol
• IUPAC传统名: 1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}azetidin-3-ol
• 别名: 1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}azetidin-3-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.88

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.754611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0689421
• LogD (pH = 7.4): 0.26932508
• Log P: 2.2972598
• 摩尔折射率: 102.0556 cm^3
• 极化性: 39.622864 Å^3
• 极化表面积: 53.01 Å^2