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

• ChemBase编号: 721878
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)N)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H26ClN3O3/c20-16-11-13(19(25)22-14-3-1-2-4-14)5-6-17(16)26-15-7-9-23(10-8-15)12-18(21)24/h5-6,11,14-15H,1-4,7-10,12H2,(H2,21,24)(H,22,25)
• InChIKey: ISSBKMZRPMAXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(carbamoylmethyl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide
• IUPAC传统名: 4-{[1-(carbamoylmethyl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide
• 别名: 4-{[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide

理论计算性质

JChem

• Acid pKa: 14.478611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1624763
• LogD (pH = 7.4): 1.4344383
• Log P: 1.5464842
• 摩尔折射率: 101.0722 cm^3
• 极化性: 39.13807 Å^3
• 极化表面积: 84.66 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: 2.38
• LOG S: -4.0
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6