1-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 836769
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: C1(CC1)(C(=O)NCc1c2c(cnc1C)CNCC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H22FN3O/c1-13-18(17-6-9-22-10-14(17)11-23-13)12-24-19(25)20(7-8-20)15-2-4-16(21)5-3-15/h2-5,11,22H,6-10,12H2,1H3,(H,24,25)
• InChIKey: PDPRVQVIXSWZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.573158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9867378
• LogD (pH = 7.4): 0.5454998
• Log P: 2.0421124
• 摩尔折射率: 95.179 cm^3
• 极化性: 36.36163 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.19
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4