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

• ChemBase编号: 849161
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1(C(=O)CCO)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H27ClN2O4/c21-17-13-14(20(26)22-15-3-1-2-4-15)5-6-18(17)27-16-7-10-23(11-8-16)19(25)9-12-24/h5-6,13,15-16,24H,1-4,7-12H2,(H,22,26)
• InChIKey: BRNPODIGVHLGQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.745985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5221022
• LogD (pH = 7.4): 1.5221026
• Log P: 1.5221026
• 摩尔折射率: 103.8382 cm^3
• 极化性: 40.095688 Å^3
• 极化表面积: 78.87 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: 2.47
• LOG S: -4.19
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6