1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 613463
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)C
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2nnc(n2C)SCC2CCCO2)cc2c1OCO2
• InChI: InChI=1S/C22H30N4O4S/c1-25-21(23-24-22(25)31-13-17-4-3-9-28-17)16-5-7-26(8-6-16)12-15-10-18(27-2)20-19(11-15)29-14-30-20/h10-11,16-17H,3-9,12-14H2,1-2H3
• InChIKey: VWBNPYFKXJUNSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.08338412
• LogD (pH = 7.4): 1.8207885
• Log P: 2.3890967
• 摩尔折射率: 121.8255 cm^3
• 极化性: 46.64167 Å^3
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.75
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 6