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

• ChemBase编号: 496163
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)N2CCOCC2)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H25N7O2/c1-21-15(12-22-7-4-18-13-22)19-20-16(21)14-2-5-23(6-3-14)17(25)24-8-10-26-11-9-24/h4,7,13-14H,2-3,5-6,8-12H2,1H3
• InChIKey: YBXWLMRQSVUGCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7727423
• LogD (pH = 7.4): -1.3079727
• Log P: -1.2472632
• 摩尔折射率: 97.8996 cm^3
• 极化性: 36.263466 Å^3
• 极化表面积: 81.31 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: 0
• Log P: -0.72
• LOG S: -2.52
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 3