2-(4-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 339990
• 分子式: C19H35N7O
• 平均质量: 377.5275
• 单一同位素质量: 377.29030878
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1nnc(n1C)CC1CCNCC1)C
• InChI: InChI=1S/C19H35N7O/c1-15(2)21-19(27)14-26-10-8-25(9-11-26)13-18-23-22-17(24(18)3)12-16-4-6-20-7-5-16/h15-16,20H,4-14H2,1-3H3,(H,21,27)
• InChIKey: OMRXOSOYJRMPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(4-{[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}piperazin-1-yl)acetamide
• 别名: N-isopropyl-2-(4-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}piperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.150219
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.2329683
• LogD (pH = 7.4): -3.7660668
• Log P: -0.93697315
• 摩尔折射率: 109.4638 cm^3
• 极化性: 41.74389 Å^3
• 极化表面积: 78.32 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: -0.32
• LOG S: -2.99
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 7