4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(4-methylpiperidine-4-carbonyl)piperidine

• ChemBase编号: 557042
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CCNCC2)C)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(C1(C)CCNCC1)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H29N7O/c1-19(5-7-20-8-6-19)18(27)26-10-3-15(4-11-26)17-23-22-16(24(17)2)13-25-12-9-21-14-25/h9,12,14-15,20H,3-8,10-11,13H2,1-2H3
• InChIKey: QCLIWILWESWMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(4-methylpiperidine-4-carbonyl)piperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(4-methylpiperidine-4-carbonyl)piperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(4-methylpiperidin-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2333755
• LogD (pH = 7.4): -3.1640038
• Log P: -0.4829771
• 摩尔折射率: 105.2876 cm^3
• 极化性: 39.5873 Å^3
• 极化表面积: 80.87 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: 0.1
• LOG S: -3.3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4