(1s,4s)-4-{4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 700651
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O/c21-16-3-1-14(2-4-16)15-9-11-25(12-10-15)20(27)19-13-26(24-23-19)18-7-5-17(22)6-8-18/h1-4,9,13,17-18H,5-8,10-12,22H2/t17-,18+
• InChIKey: ZCNUNEZOQWQOAL-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7152071
• LogD (pH = 7.4): -0.42845505
• Log P: 2.3126955
• 摩尔折射率: 113.8574 cm^3
• 极化性: 38.44836 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.46
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3