3-chloro-4-[(1-cycloheptanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase编号: 859272
• 分子式: C24H36ClN3O3
• 平均质量: 450.01394
• 单一同位素质量: 449.24451971
• SMILES: N1(C(=O)C2CCCCCC2)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1CCCCCC1)C
• InChI: InChI=1S/C24H36ClN3O3/c1-27(2)16-13-26-23(29)19-9-10-22(21(25)17-19)31-20-11-14-28(15-12-20)24(30)18-7-5-3-4-6-8-18/h9-10,17-18,20H,3-8,11-16H2,1-2H3,(H,26,29)
• InChIKey: AGUCEFMBVBVZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-cycloheptanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-cycloheptanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(cycloheptylcarbonyl)-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): 0.43657017
• LogD (pH = 7.4): 2.185149
• Log P: 3.3243515
• 摩尔折射率: 124.8457 cm^3
• 极化性: 48.319004 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: 3.34
• LOG S: -4.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6