5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide

• ChemBase编号: 465890
• 分子式: C23H33ClN2O3
• 平均质量: 420.97272
• 单一同位素质量: 420.21797061
• SMILES: c1(C(=O)N[C@@H]2CC[C@H](CC2)O)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33ClN2O3/c24-16-5-10-22(21(15-16)23(28)25-17-6-8-19(27)9-7-17)29-20-11-13-26(14-12-20)18-3-1-2-4-18/h5,10,15,17-20,27H,1-4,6-9,11-14H2,(H,25,28)/t17-,19-
• InChIKey: CNYCOAVDEYEJSS-UAPYVXQJSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(trans-4-hydroxycyclohexyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.796965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.078476414
• LogD (pH = 7.4): 1.2590928
• Log P: 3.2879956
• 摩尔折射率: 115.8491 cm^3
• 极化性: 45.133865 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.54
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5