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

• ChemBase编号: 640045
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• 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/C22H31ClN2O3/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/h7-8,14,17-19H,1-6,9-13,15H2,(H,24,26)
• InChIKey: VGSAUBGXTAAGPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.669222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07245222
• LogD (pH = 7.4): 1.2650837
• Log P: 3.2940326
• 摩尔折射率: 111.4201 cm^3
• 极化性: 43.36754 Å^3
• 极化表面积: 50.8 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: 3.75
• LOG S: -5.4
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6