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

• ChemBase编号: 490641
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C1CCC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCC1)C
• InChI: InChI=1S/C20H30ClN3O2/c1-23(2)13-10-22-20(25)15-6-7-19(18(21)14-15)26-17-8-11-24(12-9-17)16-4-3-5-16/h6-7,14,16-17H,3-5,8-13H2,1-2H3,(H,22,25)
• InChIKey: QWANKXGDEKJYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-cyclobutylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-cyclobutylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-chloro-4-[(1-cyclobutyl-4-piperidinyl)oxy]-N-[2-(dimethylamino)ethyl]benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.67398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6212184
• LogD (pH = 7.4): -0.26324594
• Log P: 2.4495194
• 摩尔折射率: 106.5835 cm^3
• 极化性: 41.2606 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6