1-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-4-carboxamide

• ChemBase编号: 469923
• 分子式: C21H27ClFN3O2
• 平均质量: 407.9093832
• 单一同位素质量: 407.17758302
• SMILES: C(=O)(c1c(F)cccc1Cl)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1c(F)cccc1Cl)NC1CC1
• InChI: InChI=1S/C21H27ClFN3O2/c22-17-2-1-3-18(23)19(17)21(28)26-12-8-16(9-13-26)25-10-6-14(7-11-25)20(27)24-15-4-5-15/h1-3,14-16H,4-13H2,(H,24,27)
• InChIKey: YWMZXXGFQXKZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-4-carboxamide
• 别名: 1'-(2-chloro-6-fluorobenzoyl)-N-cyclopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2734756
• LogD (pH = 7.4): 0.23789379
• Log P: 2.0001996
• 摩尔折射率: 107.7141 cm^3
• 极化性: 41.09832 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -4.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4