({4-ethyl-5-[1-(4-methylpiperidine-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 446222
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CCNCC2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1(C)CCNCC1)CN(C)C
• InChI: InChI=1S/C19H34N6O/c1-5-25-16(14-23(3)4)21-22-17(25)15-6-12-24(13-7-15)18(26)19(2)8-10-20-11-9-19/h15,20H,5-14H2,1-4H3
• InChIKey: HUCSBAKBGOHBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(4-methylpiperidine-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(4-methylpiperidine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(4-methylpiperidin-4-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2739635
• LogD (pH = 7.4): -2.6855812
• Log P: -0.014451545
• 摩尔折射率: 106.1148 cm^3
• 极化性: 40.291813 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.61
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5