methyl 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 865213
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)OC)CC1)CN1CCCCCC1)C
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C17H29N5O2/c1-20-15(13-21-9-5-3-4-6-10-21)18-19-16(20)14-7-11-22(12-8-14)17(23)24-2/h14H,3-13H2,1-2H3
• InChIKey: AETAFRIWLGZIAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9828229
• LogD (pH = 7.4): 0.5970122
• Log P: 0.8833742
• 摩尔折射率: 94.8002 cm^3
• 极化性: 35.794117 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.56
• LOG S: -1.97
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4