3-chloro-4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 500699
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C1CCCC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H29ClN2O3/c1-25-13-10-22-20(24)15-6-7-19(18(21)14-15)26-17-8-11-23(12-9-17)16-4-2-3-5-16/h6-7,14,16-17H,2-5,8-13H2,1H3,(H,22,24)
• InChIKey: BVSWPQHICZZJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5358073
• LogD (pH = 7.4): 0.807391
• Log P: 2.828468
• 摩尔折射率: 104.2089 cm^3
• 极化性: 40.43902 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.75
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6