4-ethyl-1-[(1-methylpiperidin-2-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 819747
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC1N(C)CCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC1CCCCN1C)C1CCNCC1
• InChI: InChI=1S/C16H29N5O/c1-3-20-15(13-7-9-17-10-8-13)18-21(16(20)22)12-14-6-4-5-11-19(14)2/h13-14,17H,3-12H2,1-2H3
• InChIKey: URTMHOBZUPUMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(1-methylpiperidin-2-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4418488
• LogD (pH = 7.4): -2.0212169
• Log P: 1.2766572
• 摩尔折射率: 87.9705 cm^3
• 极化性: 34.138905 Å^3
• 极化表面积: 51.18 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: 1
• Log P: 1.21
• LOG S: -2.47
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 4