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

• ChemBase编号: 352757
• 分子式: C25H29ClN2O3
• 平均质量: 440.96236
• 单一同位素质量: 440.18667048
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H29ClN2O3/c1-17-5-4-6-19(15-17)25(30)28-13-11-21(12-14-28)31-23-10-9-18(16-22(23)26)24(29)27-20-7-2-3-8-20/h4-6,9-10,15-16,20-21H,2-3,7-8,11-14H2,1H3,(H,27,29)
• InChIKey: RRUUEZWAZKFULF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4699335
• LogD (pH = 7.4): 4.4699335
• Log P: 4.4699335
• 摩尔折射率: 123.1483 cm^3
• 极化性: 46.879898 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -7.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5