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

• ChemBase编号: 580275
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)C1=CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1=CCCC1)NC1CCCC1
• InChI: InChI=1S/C23H29ClN2O3/c24-20-15-17(22(27)25-18-7-3-4-8-18)9-10-21(20)29-19-11-13-26(14-12-19)23(28)16-5-1-2-6-16/h5,9-10,15,18-19H,1-4,6-8,11-14H2,(H,25,27)
• InChIKey: PHKQSARLQRFGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]oxy}-N-cyclopentylbenzamide
• IUPAC传统名: 3-chloro-4-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]oxy}-N-cyclopentylbenzamide
• 别名: 3-chloro-4-{[1-(1-cyclopenten-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): 3.6216571
• LogD (pH = 7.4): 3.621659
• Log P: 3.6216593
• 摩尔折射率: 114.9137 cm^3
• 极化性: 43.98565 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: 4.1
• LOG S: -7.15
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5