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

• ChemBase编号: 515559
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c21-17-6-8-18(9-7-17)25-14-19(22-23-25)20(26)24-12-10-16(11-13-24)15-4-2-1-3-5-15/h1-5,10,14,17-18H,6-9,11-13,21H2/t17-,18+
• InChIKey: JICUBDMPHLQDOJ-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(4-phenyl-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-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• 别名: (cis-4-{4-[(4-phenyl-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): -0.857909
• LogD (pH = 7.4): -0.571157
• Log P: 2.1699934
• 摩尔折射率: 113.641 cm^3
• 极化性: 38.772755 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: 0.65
• LOG S: -2.32
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3