5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 490904
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(C(=O)NCc2nc(c[nH]2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1[nH]cc(n1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29ClN4O2/c1-15-13-24-21(26-15)14-25-22(28)19-12-16(23)6-7-20(19)29-18-8-10-27(11-9-18)17-4-2-3-5-17/h6-7,12-13,17-18H,2-5,8-11,14H2,1H3,(H,24,26)(H,25,28)
• InChIKey: IOARUSYZIIGJDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.468631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3125982
• LogD (pH = 7.4): 0.63776094
• Log P: 2.6859832
• 摩尔折射率: 114.6513 cm^3
• 极化性: 44.209778 Å^3
• 极化表面积: 70.25 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: 3.18
• LOG S: -5.68
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6