N-(1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)pyridin-2-amine

• ChemBase编号: 541051
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C19H27N7O/c20-14-4-6-16(7-5-14)26-13-17(23-24-26)19(27)25-11-8-15(9-12-25)22-18-3-1-2-10-21-18/h1-3,10,13-16H,4-9,11-12,20H2,(H,21,22)/t14-,16+
• InChIKey: CNIWUSBMFKWKTG-FZNQNYSPSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)pyridin-2-amine
• IUPAC传统名: N-(1-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)pyridin-2-amine
• 别名: N-(1-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidin-4-yl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3474789
• LogD (pH = 7.4): -2.1344354
• Log P: 0.6691887
• 摩尔折射率: 116.0308 cm^3
• 极化性: 39.202465 Å^3
• 极化表面积: 101.96 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: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.66
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4