2-methyl-6-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 637971
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2nc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C20H29N5OS/c1-15-5-3-6-17(21-15)13-25-10-8-16(9-11-25)19-22-23-20(24(19)2)27-14-18-7-4-12-26-18/h3,5-6,16,18H,4,7-14H2,1-2H3
• InChIKey: SCMIZEJTIVCFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-methyl-6-[(4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 2-methyl-6-[(4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 摩尔折射率: 111.5078 cm^3
• 极化性: 42.49366 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
• LogD (pH = 5.5): -0.07154638
• LogD (pH = 7.4): 1.5651296
• Log P: 1.9187043

Provided by Chembridge

• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 0.74
• LOG S: -4.52