N-cyclopropyl-1-{1-[(2E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 318918
• 分子式: C23H29F2N3O2
• 平均质量: 417.4920664
• 单一同位素质量: 417.22278362
• SMILES: N1(C(=O)/C=C/c2c(c(F)ccc2)F)CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)/C=C/c1cccc(c1F)F)NC1CC1
• InChI: InChI=1S/C23H29F2N3O2/c24-20-3-1-2-16(22(20)25)4-7-21(29)28-14-10-19(11-15-28)27-12-8-17(9-13-27)23(30)26-18-5-6-18/h1-4,7,17-19H,5-6,8-15H2,(H,26,30)/b7-4+
• InChIKey: ZHRXHQDWCSNFAI-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[(2E)-3-(2,3-difluorophenyl)-2-propenoyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 极化性: 42.582138 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2760671
• LogD (pH = 7.4): 0.16191599
• Log P: 2.0441144
• 摩尔折射率: 112.8714 cm^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.86