3-chloro-N-cyclopentyl-4-{[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 731163
• 分子式: C20H29ClN2O4
• 平均质量: 396.90826
• 单一同位素质量: 396.1815851
• SMILES: C(=O)(c1cc(c(OC2CCN(C(CO)CO)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: OCC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)CO
• InChI: InChI=1S/C20H29ClN2O4/c21-18-11-14(20(26)22-15-3-1-2-4-15)5-6-19(18)27-17-7-9-23(10-8-17)16(12-24)13-25/h5-6,11,15-17,24-25H,1-4,7-10,12-13H2,(H,22,26)
• InChIKey: WPSLMLCSQBBMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[2-hydroxy-1-(hydroxymethyl)ethyl]piperidin-4-yl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.461941
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0116656
• LogD (pH = 7.4): 0.76069194
• Log P: 1.5550066
• 摩尔折射率: 105.4202 cm^3
• 极化性: 41.01423 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 3
• Log P: 3.6
• LOG S: -5.17
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7