N,N-diethyl-1-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 535282
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nnn(c1)CC1CN(Cc2cnccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1cccnc1)CC
• InChI: InChI=1S/C19H28N6O/c1-3-24(4-2)19(26)18-15-25(22-21-18)14-17-8-6-10-23(13-17)12-16-7-5-9-20-11-16/h5,7,9,11,15,17H,3-4,6,8,10,12-14H2,1-2H3
• InChIKey: GTEZBDPVLXBHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{[1-(3-pyridinylmethyl)-3-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3717707
• LogD (pH = 7.4): 0.38895285
• Log P: 1.453453
• 摩尔折射率: 113.9414 cm^3
• 极化性: 38.773754 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -1.77
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5