1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3,4-difluorophenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 737262
• 分子式: C22H29F2N3O2
• 平均质量: 405.4813664
• 单一同位素质量: 405.22278362
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cc(c(cc3)F)F)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H29F2N3O2/c23-19-6-3-15(12-20(19)24)13-25-21(28)17-2-1-9-27(14-17)18-7-10-26(11-8-18)22(29)16-4-5-16/h3,6,12,16-18H,1-2,4-5,7-11,13-14H2,(H,25,28)
• InChIKey: KEXYHYKHIUJUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3,4-difluorophenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3,4-difluorophenyl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(3,4-difluorobenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.202737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5109171
• LogD (pH = 7.4): -0.24171913
• Log P: 1.8792948
• 摩尔折射率: 107.1018 cm^3
• 极化性: 40.923534 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5