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

• ChemBase编号: 617153
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C1CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C20H28ClN3O3/c1-23(2)12-9-22-19(25)15-5-6-18(17(21)13-15)27-16-7-10-24(11-8-16)20(26)14-3-4-14/h5-6,13-14,16H,3-4,7-12H2,1-2H3,(H,22,25)
• InChIKey: MBUNYNYIMFBZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]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): -1.3417023
• LogD (pH = 7.4): 0.40687436
• Log P: 1.5460768
• 摩尔折射率: 106.4417 cm^3
• 极化性: 40.97262 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: 2.04
• LOG S: -3.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7