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

• ChemBase编号: 441718
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c3c(ncc2)cccc3)CC1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H29N5OS/c1-27-22(25-26-23(27)30-16-19-5-4-14-29-19)17-9-12-28(13-10-17)15-18-8-11-24-21-7-3-2-6-20(18)21/h2-3,6-8,11,17,19H,4-5,9-10,12-16H2,1H3
• InChIKey: FLQKXQRCMSBGEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.63
• LOG S: -4.96
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.11624853
• LogD (pH = 7.4): 1.4830998
• Log P: 3.0811892
• 摩尔折射率: 123.5167 cm^3
• 极化性: 48.250103 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0