3-chloro-4-{[1-(cyclopropylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 326974
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CC3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CC1
• InChI: InChI=1S/C19H27ClN2O3/c1-24-11-8-21-19(23)15-4-5-18(17(20)12-15)25-16-6-9-22(10-7-16)13-14-2-3-14/h4-5,12,14,16H,2-3,6-11,13H2,1H3,(H,21,23)
• InChIKey: SJHYBEFKXPVLQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0158943
• LogD (pH = 7.4): 0.50012326
• Log P: 2.2543435
• 摩尔折射率: 99.7377 cm^3
• 极化性: 38.602333 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.21
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7