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

• ChemBase编号: 821272
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(nnc1C1CCN(CC(=O)NC2CC2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H30N6O2/c1-22-16(12-24-8-10-26-11-9-24)20-21-18(22)14-4-6-23(7-5-14)13-17(25)19-15-2-3-15/h14-15H,2-13H2,1H3,(H,19,25)
• InChIKey: NDAZFWTXZAOSOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.3298179
• Log P: -1.1159651
• 摩尔折射率: 101.2516 cm^3
• 极化性: 38.363537 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.116059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.890876

Provided by Chembridge

• Log P: -0.08
• LOG S: -3.08
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1