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

• ChemBase编号: 858600
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)N2CCOCC2)CCC1)C
• Canonical SMILES: O=C(N1CCOCC1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H25N7O2/c1-21-15(12-22-6-4-18-13-22)19-20-16(21)14-3-2-5-24(11-14)17(25)23-7-9-26-10-8-23/h4,6,13-14H,2-3,5,7-12H2,1H3
• InChIKey: KRLKFWPVSBTSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}morpholine
• IUPAC传统名: 4-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}morpholine
• 别名: 4-({3-[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): -1.6168269
• LogD (pH = 7.4): -1.152065
• Log P: -1.0913557
• 摩尔折射率: 97.7456 cm^3
• 极化性: 36.26339 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: -0.67
• LOG S: -2.56
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 3