N-(dimethyl-1,2-oxazol-4-yl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 772460
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: c1(NC(=O)N2CCC(Cn3nnc(c3)CN3CCCC3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)CN1CCCC1)Nc1c(C)noc1C
• InChI: InChI=1S/C19H29N7O2/c1-14-18(15(2)28-22-14)20-19(27)25-9-5-16(6-10-25)11-26-13-17(21-23-26)12-24-7-3-4-8-24/h13,16H,3-12H2,1-2H3,(H,20,27)
• InChIKey: VNMDUVRCQQZYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.716651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1117005
• LogD (pH = 7.4): 0.47382602
• Log P: 0.7663732
• 摩尔折射率: 119.7352 cm^3
• 极化性: 39.839157 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.85
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 5