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

• ChemBase编号: 557075
• 分子式: C22H27ClN2O3
• 平均质量: 402.91438
• 单一同位素质量: 402.17102041
• SMILES: c1(C(=O)NCc2occc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ccco1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H27ClN2O3/c23-16-7-8-21(20(14-16)22(26)24-15-19-6-3-13-27-19)28-18-9-11-25(12-10-18)17-4-1-2-5-17/h3,6-8,13-14,17-18H,1-2,4-5,9-12,15H2,(H,24,26)
• InChIKey: WKYRWUDAMJGIJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29371974
• LogD (pH = 7.4): 1.6313621
• Log P: 3.6601634
• 摩尔折射率: 110.1689 cm^3
• 极化性: 42.49444 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 4.26
• LOG S: -5.51
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6