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

• ChemBase编号: 666663
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)C2CCOCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)C1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-22-17(14-23-8-2-3-9-23)20-21-18(22)16-5-4-10-24(13-16)19(25)15-6-11-26-12-7-15/h15-16H,2-14H2,1H3
• InChIKey: KPDMSRWUMWUJGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5773424
• LogD (pH = 7.4): -0.19965312
• Log P: -0.04814097
• 摩尔折射率: 102.5713 cm^3
• 极化性: 38.745773 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.54
• LOG S: -2.3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4