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

• ChemBase编号: 556332
• 分子式: C21H32ClN3O2
• 平均质量: 393.95068
• 单一同位素质量: 393.21830496
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CCC3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCC1)C
• InChI: InChI=1S/C21H32ClN3O2/c1-24(2)13-10-23-21(26)17-6-7-20(19(22)14-17)27-18-8-11-25(12-9-18)15-16-4-3-5-16/h6-7,14,16,18H,3-5,8-13,15H2,1-2H3,(H,23,26)
• InChIKey: QGOYMPVFHQWJPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.467302
• LogD (pH = 7.4): -0.32841918
• Log P: 2.764532
• 摩尔折射率: 111.3143 cm^3
• 极化性: 43.100353 Å^3
• 极化表面积: 44.81 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: 3.73
• LOG S: -5.26
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8