3-chloro-N-cyclopentyl-4-{[1-(2-hydroxyethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 534392
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CCO)cc1)Cl)NC1CCCC1
• Canonical SMILES: OCCN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H27ClN2O3/c20-17-13-14(19(24)21-15-3-1-2-4-15)5-6-18(17)25-16-7-9-22(10-8-16)11-12-23/h5-6,13,15-16,23H,1-4,7-12H2,(H,21,24)
• InChIKey: FWDKWIYOQMYLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(2-hydroxyethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(2-hydroxyethyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(2-hydroxyethyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.725719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5082379
• LogD (pH = 7.4): 1.2647514
• Log P: 2.1853416
• 摩尔折射率: 99.4577 cm^3
• 极化性: 38.53135 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.8
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6