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

• ChemBase编号: 594384
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: N1(C(=O)CCOC)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H29ClN2O4/c1-27-13-10-20(25)24-11-8-17(9-12-24)28-19-7-6-15(14-18(19)22)21(26)23-16-4-2-3-5-16/h6-7,14,16-17H,2-5,8-13H2,1H3,(H,23,26)
• InChIKey: TWLSLUAFQRNBLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1652288
• LogD (pH = 7.4): 2.165229
• Log P: 2.165229
• 摩尔折射率: 108.5894 cm^3
• 极化性: 41.998318 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.14
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6