3-chloro-4-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-cyclopentylbenzamide

• ChemBase编号: 688890
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: N1(C(=O)C2CC=CCC2)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: O=C(C1CCC=CC1)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H31ClN2O3/c25-21-16-18(23(28)26-19-8-4-5-9-19)10-11-22(21)30-20-12-14-27(15-13-20)24(29)17-6-2-1-3-7-17/h1-2,10-11,16-17,19-20H,3-9,12-15H2,(H,26,28)
• InChIKey: FSHQAOQFWXGSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-cyclopentylbenzamide
• IUPAC传统名: 3-chloro-4-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-cyclopentylbenzamide
• 别名: 3-chloro-4-{[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]oxy}-N-cyclopentylbenzamide

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): 3.853917
• LogD (pH = 7.4): 3.8539186
• Log P: 3.8539186
• 摩尔折射率: 119.7554 cm^3
• 极化性: 45.823025 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: 3.36
• LOG S: -6.58
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5