1-(4-methyl-1,3-oxazole-5-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 778533
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2c(nco2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ocnc1C)CN1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-13-16(26-12-19-13)18(25)24-9-5-6-14(10-24)17-21-20-15(22(17)2)11-23-7-3-4-8-23/h12,14H,3-11H2,1-2H3
• InChIKey: PHQNIJQBFZBPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1509104
• LogD (pH = 7.4): -0.77322173
• Log P: -0.62170964
• 摩尔折射率: 99.6695 cm^3
• 极化性: 36.740723 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.65
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4