N-tert-butyl-4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 432981
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1C1CCN(C(=O)NC(C)(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)NC(C)(C)C
• InChI: InChI=1S/C18H32N6O2/c1-18(2,3)19-17(25)24-7-5-14(6-8-24)16-21-20-15(22(16)4)13-23-9-11-26-12-10-23/h14H,5-13H2,1-4H3,(H,19,25)
• InChIKey: GHUKHTRBGGHMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: N-tert-butyl-4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N-(tert-butyl)-4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.981991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37183088
• LogD (pH = 7.4): -0.30616674
• Log P: -0.30526197
• 摩尔折射率: 102.8871 cm^3
• 极化性: 38.778164 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.6
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4