5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 431614
• 分子式: C23H29ClN4O2
• 平均质量: 428.95496
• 单一同位素质量: 428.19790387
• SMILES: c1(C(=O)NC(c2ncncc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(c1ccncn1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H29ClN4O2/c1-16(21-8-11-25-15-26-21)27-23(29)20-14-17(24)6-7-22(20)30-19-9-12-28(13-10-19)18-4-2-3-5-18/h6-8,11,14-16,18-19H,2-5,9-10,12-13H2,1H3,(H,27,29)
• InChIKey: OSCJRWWGWLYBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[1-(4-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.623611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.039799135
• LogD (pH = 7.4): 1.2979277
• Log P: 3.3266425
• 摩尔折射率: 118.414 cm^3
• 极化性: 45.676643 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.44
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6