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

• ChemBase编号: 592674
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H29N7O/c1-14-21-8-11-25(14)12-15-6-9-24(10-7-15)19(27)18-13-26(23-22-18)17-4-2-16(20)3-5-17/h8,11,13,15-17H,2-7,9-10,12,20H2,1H3/t16-,17+
• InChIKey: BKFIQSHQHGBHNZ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-(4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-(4-{4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)cyclohexan-1-amine
• 别名: cis-4-[4-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5320647
• LogD (pH = 7.4): -2.476948
• Log P: 0.508497
• 摩尔折射率: 114.7906 cm^3
• 极化性: 39.30699 Å^3
• 极化表面积: 94.86 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: 1
• Log P: -1.35
• LOG S: -2.07
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4