N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 465395
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1nnn(c1)CCC1CCCCN1)C
• InChI: InChI=1S/C18H32N6O2/c1-23(2)18(7-11-26-12-8-18)14-20-17(25)16-13-24(22-21-16)10-6-15-5-3-4-9-19-15/h13,15,19H,3-12,14H2,1-2H3,(H,20,25)
• InChIKey: XQMCRIOAPXRZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.731457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.4939356
• LogD (pH = 7.4): -4.5362883
• Log P: -0.18389274
• 摩尔折射率: 112.7077 cm^3
• 极化性: 38.957237 Å^3
• 极化表面积: 84.31 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: 2
• Log P: -0.49
• LOG S: -2.75
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7