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

• ChemBase编号: 530265
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: n1(c(nnc1C1CCN(CC1)CC)CN1CCCCC1)C
• Canonical SMILES: CCN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C16H29N5/c1-3-20-11-7-14(8-12-20)16-18-17-15(19(16)2)13-21-9-5-4-6-10-21/h14H,3-13H2,1-2H3
• InChIKey: DBPCHTCEOXZMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-ethyl-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-ethyl-4-[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): -3.543822
• LogD (pH = 7.4): -0.53264546
• Log P: 0.9494281
• 摩尔折射率: 89.053 cm^3
• 极化性: 33.479507 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.04
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4