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

• ChemBase编号: 783553
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H30N4O3S/c1-25-21(23-24-22(25)30-15-18-3-2-10-27-18)17-6-8-26(9-7-17)14-16-4-5-19-20(13-16)29-12-11-28-19/h4-5,13,17-18H,2-3,6-12,14-15H2,1H3
• InChIKey: XGAOXAGXPYFUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.11898514
• LogD (pH = 7.4): 1.6529043
• Log P: 2.4366672
• 摩尔折射率: 120.5528 cm^3
• 极化性: 45.946136 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.66
• LOG S: -4.55
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6