1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperidine-3-carboxamide

• ChemBase编号: 569560
• 分子式: C23H34ClN3O3
• 平均质量: 435.98736
• 单一同位素质量: 435.22886964
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC(C)(C)C)CC3)cc2)Cl)CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H34ClN3O3/c1-23(2,3)15-26-11-8-18(9-12-26)30-20-7-6-16(13-19(20)24)22(29)27-10-4-5-17(14-27)21(25)28/h6-7,13,17-18H,4-5,8-12,14-15H2,1-3H3,(H2,25,28)
• InChIKey: ASLPPXGOHHVGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperidine-3-carboxamide
• 别名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.874387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4857535
• LogD (pH = 7.4): 1.0244172
• Log P: 2.7887974
• 摩尔折射率: 119.8413 cm^3
• 极化性: 46.48113 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.72
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6