methyl 4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 592274
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C22H30N4O3S/c1-25-20(23-24-22(25)30-15-19-4-3-13-29-19)17-9-11-26(12-10-17)14-16-5-7-18(8-6-16)21(27)28-2/h5-8,17,19H,3-4,9-15H2,1-2H3
• InChIKey: ZMKMQPACOIFTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18595691
• LogD (pH = 7.4): 1.9562122
• Log P: 2.9270115
• 摩尔折射率: 121.6207 cm^3
• 极化性: 46.05542 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -5.05
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7