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

• ChemBase编号: 858892
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: c1(C(=O)NC2CCOCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC1CCOCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31ClN2O3/c23-16-5-6-21(20(15-16)22(26)24-17-9-13-27-14-10-17)28-19-7-11-25(12-8-19)18-3-1-2-4-18/h5-6,15,17-19H,1-4,7-14H2,(H,24,26)
• InChIKey: PZDQOATXYAETLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.809988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5298411
• LogD (pH = 7.4): 0.8077313
• Log P: 2.8366296
• 摩尔折射率: 111.6409 cm^3
• 极化性: 43.367527 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.98
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5