5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(oxolan-3-yl)benzamide

• ChemBase编号: 492058
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: c1(C(=O)N(C2CCOC2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(C1CCOC1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31ClN2O3/c1-24(18-10-13-27-15-18)22(26)20-14-16(23)6-7-21(20)28-19-8-11-25(12-9-19)17-4-2-3-5-17/h6-7,14,17-19H,2-5,8-13,15H2,1H3
• InChIKey: NJPAHDCDNKKFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(oxolan-3-yl)benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-methyl-N-(tetrahydro-3-furanyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36587963
• LogD (pH = 7.4): 0.9723261
• Log P: 3.000346
• 摩尔折射率: 111.6722 cm^3
• 极化性: 43.367332 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.11
• LOG S: -3.54
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5