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

• ChemBase编号: 458675
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CCCCC)CCC1)C
• Canonical SMILES: CCCCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H35N5O/c1-3-4-6-11-19(26)25-14-9-10-17(15-25)20-22-21-18(23(20)2)16-24-12-7-5-8-13-24/h17H,3-16H2,1-2H3
• InChIKey: NSHRYFBEOJTQKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5991644
• LogD (pH = 7.4): 1.8911388
• Log P: 2.0096638
• 摩尔折射率: 106.8515 cm^3
• 极化性: 40.6047 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.45
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7