3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase编号: 405206
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(c(nccc1)N)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C21H26F2N4O/c22-18-7-5-16(11-19(18)23)12-26-20(28)8-6-15-3-2-10-27(13-15)14-17-4-1-9-25-21(17)24/h1,4-5,7,9,11,15H,2-3,6,8,10,12-14H2,(H2,24,25)(H,26,28)
• InChIKey: WDGRHHXISKHALB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.176273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13710803
• LogD (pH = 7.4): 1.6705852
• Log P: 2.6733468
• 摩尔折射率: 106.703 cm^3
• 极化性: 39.91764 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.58
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7