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

• ChemBase编号: 762419
• 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)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H29N7O/c1-2-24-11-9-21-18(24)14-4-3-10-25(12-14)19(27)17-13-26(23-22-17)16-7-5-15(20)6-8-16/h9,11,13-16H,2-8,10,12,20H2,1H3/t14?,15-,16+
• InChIKey: AXYDKFAMDIUNID-MQVJKMGUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]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): -2.6762898
• LogD (pH = 7.4): -1.7497705
• Log P: 1.0204314
• 摩尔折射率: 114.8424 cm^3
• 极化性: 39.380993 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: -1.04
• LOG S: -2.33
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4