3-chloro-4-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase编号: 447804
• 分子式: C23H32ClN3O3
• 平均质量: 433.97148
• 单一同位素质量: 433.21321958
• SMILES: N1(C(=O)C2CC=CCC2)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1CCC=CC1)C
• InChI: InChI=1S/C23H32ClN3O3/c1-26(2)15-12-25-22(28)18-8-9-21(20(24)16-18)30-19-10-13-27(14-11-19)23(29)17-6-4-3-5-7-17/h3-4,8-9,16-17,19H,5-7,10-15H2,1-2H3,(H,25,28)
• InChIKey: ARMKCZAJOGIBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3699191
• LogD (pH = 7.4): 1.3786587
• Log P: 2.5178611
• 摩尔折射率: 121.3613 cm^3
• 极化性: 46.236946 Å^3
• 极化表面积: 61.88 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: 2.3
• LOG S: -4.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6