N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase编号: 526069
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(NCc3c(c(F)ccc3)F)CC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C22H25F2N3O/c23-20-6-1-3-16(21(20)24)14-25-17-9-11-27(12-10-17)19-5-2-4-18(13-19)26-22(28)15-7-8-15/h1-6,13,15,17,25H,7-12,14H2,(H,26,28)
• InChIKey: MPQHDZZUGUQMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC传统名: N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• 别名: N-(3-{4-[(2,3-difluorobenzyl)amino]-1-piperidinyl}phenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.945213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.79073447
• LogD (pH = 7.4): 2.3629808
• Log P: 3.7524314
• 摩尔折射率: 107.9506 cm^3
• 极化性: 40.06176 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.28
• LOG S: -6.4
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6