5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)-N-methylbenzamide

• ChemBase编号: 386909
• 分子式: C21H31ClN2O3
• 平均质量: 394.93544
• 单一同位素质量: 394.20232054
• SMILES: c1(C(=O)N(CCOC)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: COCCN(C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C21H31ClN2O3/c1-23(13-14-26-2)21(25)19-15-16(22)7-8-20(19)27-18-9-11-24(12-10-18)17-5-3-4-6-17/h7-8,15,17-18H,3-6,9-14H2,1-2H3
• InChIKey: QDNCPAVCHKGJDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31411648
• LogD (pH = 7.4): 1.0239989
• Log P: 3.052144
• 摩尔折射率: 109.1056 cm^3
• 极化性: 42.252403 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.18
• LOG S: -3.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6