1-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}azetidin-3-ol

• ChemBase编号: 818642
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C3CCCC3)cc2)OC)CC(C1)O
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N1CC(C1)O
• InChI: InChI=1S/C21H30N2O4/c1-26-20-12-15(21(25)23-13-17(24)14-23)6-7-19(20)27-18-8-10-22(11-9-18)16-4-2-3-5-16/h6-7,12,16-18,24H,2-5,8-11,13-14H2,1H3
• InChIKey: CFHQAQZBICLEBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.754615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8271123
• LogD (pH = 7.4): -0.4798311
• Log P: 1.5355438
• 摩尔折射率: 103.714 cm^3
• 极化性: 40.266544 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5