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

• ChemBase编号: 823675
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H31ClN2O2/c1-2-3-12-23-21(25)19-15-16(22)8-9-20(19)26-18-10-13-24(14-11-18)17-6-4-5-7-17/h8-9,15,17-18H,2-7,10-14H2,1H3,(H,23,25)
• InChIKey: CKIDQEVZQROLMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8328365
• LogD (pH = 7.4): 2.1703174
• Log P: 4.1993427
• 摩尔折射率: 107.039 cm^3
• 极化性: 41.54825 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5