3-fluoro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 667719
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: C(=O)(c1c(F)cncc1)N(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccncc1F)Cc1ccncc1
• InChI: InChI=1S/C21H27FN4O2/c1-28-13-12-25-10-5-18(6-11-25)16-26(15-17-2-7-23-8-3-17)21(27)19-4-9-24-14-20(19)22/h2-4,7-9,14,18H,5-6,10-13,15-16H2,1H3
• InChIKey: VPXCDNODGQFMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
• 别名: 3-fluoro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.071893
• LogD (pH = 7.4): -0.29916564
• Log P: 1.1434999
• 摩尔折射率: 106.7576 cm^3
• 极化性: 40.5359 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -1.76
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8