(1s,4s)-4-{4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 501628
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H26N6O/c20-16-1-3-17(4-2-16)25-13-18(22-23-25)19(26)24-11-7-15(8-12-24)14-5-9-21-10-6-14/h5-6,9-10,13,15-17H,1-4,7-8,11-12,20H2/t16-,17+
• InChIKey: VKFZSSAYDMJARC-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: (cis-4-{4-[(4-pyridin-4-ylpiperidin-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0797842
• LogD (pH = 7.4): -1.6796067
• Log P: 1.0632597
• 摩尔折射率: 110.7881 cm^3
• 极化性: 38.05071 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -1.19
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3