N-cyclopropyl-1-[1-(3-fluorobenzoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 673633
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)F)NC1CC1
• InChI: InChI=1S/C21H28FN3O2/c22-17-5-1-3-15(13-17)21(27)24-11-8-19(9-12-24)25-10-2-4-16(14-25)20(26)23-18-6-7-18/h1,3,5,13,16,18-19H,2,4,6-12,14H2,(H,23,26)
• InChIKey: ZHGIZFOQLGKLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3-fluorobenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3-fluorobenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(3-fluorobenzoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.594509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8096946
• LogD (pH = 7.4): -0.46016905
• Log P: 1.5520624
• 摩尔折射率: 102.7553 cm^3
• 极化性: 39.16829 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: 0.92
• LOG S: -2.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4