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

• ChemBase编号: 495274
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: n1(c(nnc1SCc1ccncc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)SCc1ccncc1
• InChI: InChI=1S/C23H27N5O2S/c1-27-21(25-26-23(27)31-16-18-7-11-24-12-8-18)19-9-13-28(14-10-19)15-17-3-5-20(6-4-17)22(29)30-2/h3-8,11-12,19H,9-10,13-16H2,1-2H3
• InChIKey: ALNMFBIUGAEDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(4-{4-methyl-5-[(4-pyridinylmethyl)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): 0.31868267
• LogD (pH = 7.4): 2.199195
• Log P: 3.1711307
• 摩尔折射率: 125.6677 cm^3
• 极化性: 47.408566 Å^3
• 极化表面积: 73.14 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: 1.56
• LOG S: -5.41
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7