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

• ChemBase编号: 405241
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: n1(c(nnc1C1CCN(CCC(=O)NC(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: CC(NC(=O)CCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H34N6O2/c1-15(2)20-18(26)6-9-24-7-4-16(5-8-24)19-22-21-17(23(19)3)14-25-10-12-27-13-11-25/h15-16H,4-14H2,1-3H3,(H,20,26)
• InChIKey: DZZCJSJFLHCGAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.427782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.685201
• LogD (pH = 7.4): -1.9161777
• Log P: -0.57113403
• 摩尔折射率: 107.9072 cm^3
• 极化性: 40.921078 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 0.09
• LOG S: -3.35
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7