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

• ChemBase编号: 759870
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CC=CCC3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H31ClN2O3/c1-27-14-11-24-22(26)18-7-8-21(20(23)15-18)28-19-9-12-25(13-10-19)16-17-5-3-2-4-6-17/h2-3,7-8,15,17,19H,4-6,9-14,16H2,1H3,(H,24,26)
• InChIKey: TWMHQIODQUHYQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18832412
• LogD (pH = 7.4): 0.9921209
• Log P: 3.2261279
• 摩尔折射率: 114.6573 cm^3
• 极化性: 43.871006 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: 3.8
• LOG S: -5.18
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7