N-({7-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 353520
• 分子式: C26H30F2N4O2
• 平均质量: 468.5388064
• 单一同位素质量: 468.23368266
• SMILES: N1(C(=O)/C=C/c2c(ccc(c2)F)F)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cc(F)ccc1F
• InChI: InChI=1S/C26H30F2N4O2/c1-18-23(15-30-25(33)17-31-10-3-2-4-11-31)22-9-12-32(16-20(22)14-29-18)26(34)8-5-19-13-21(27)6-7-24(19)28/h5-8,13-14H,2-4,9-12,15-17H2,1H3,(H,30,33)/b8-5+
• InChIKey: NHOFVACMUORIGE-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-({7-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
• 别名: N-({7-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1-piperidinyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 3.38
• LOG S: -5.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 128.9533 cm^3
• 极化性: 48.22401 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.117281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23670597
• LogD (pH = 7.4): 2.0120225
• Log P: 2.4264386