3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 381442
• 分子式: C24H32ClN3O2
• 平均质量: 429.98278
• 单一同位素质量: 429.21830496
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCc1ccncc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)NCCc1ccncc1
• InChI: InChI=1S/C24H32ClN3O2/c1-24(2,3)17-28-14-9-20(10-15-28)30-22-5-4-19(16-21(22)25)23(29)27-13-8-18-6-11-26-12-7-18/h4-7,11-12,16,20H,8-10,13-15,17H2,1-3H3,(H,27,29)
• InChIKey: QGBJFNSZMYYARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(pyridin-4-yl)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(4-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.6871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5473336
• LogD (pH = 7.4): 2.1716123
• Log P: 3.9385076
• 摩尔折射率: 122.1052 cm^3
• 极化性: 47.310722 Å^3
• 极化表面积: 54.46 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: 4.2
• LOG S: -5.69
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8