1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pentan-1-one

• ChemBase编号: 467656
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCC)CC1)CN1CCCCCC1)C
• Canonical SMILES: CCCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C20H35N5O/c1-3-4-9-19(26)25-14-10-17(11-15-25)20-22-21-18(23(20)2)16-24-12-7-5-6-8-13-24/h17H,3-16H2,1-2H3
• InChIKey: SPDLLPJYPVYMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pentan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pentan-1-one
• 别名: 1-{[4-methyl-5-(1-pentanoylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.012441173
• LogD (pH = 7.4): 1.5673943
• Log P: 1.8537563
• 摩尔折射率: 107.0055 cm^3
• 极化性: 40.60478 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.44
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6