5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

• ChemBase编号: 545478
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCCn1cncc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCCn1cncc1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H31ClN4O2/c24-18-6-7-22(30-20-8-13-28(14-9-20)19-4-1-2-5-19)21(16-18)23(29)26-10-3-12-27-15-11-25-17-27/h6-7,11,15-17,19-20H,1-5,8-10,12-14H2,(H,26,29)
• InChIKey: HGXKAWDXSUKKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[3-(1H-imidazol-1-yl)propyl]benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[3-(imidazol-1-yl)propyl]benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.704208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0570116
• LogD (pH = 7.4): 0.7446412
• Log P: 2.8423302
• 摩尔折射率: 119.9713 cm^3
• 极化性: 46.1241 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8