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

• ChemBase编号: 616916
• 分子式: C23H33N5O2S
• 平均质量: 443.60542
• 单一同位素质量: 443.23549632
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H33N5O2S/c1-26-22(24-25-23(26)31-14-13-27-9-3-2-4-10-27)19-7-11-28(12-8-19)16-18-5-6-20-21(15-18)30-17-29-20/h5-6,15,19H,2-4,7-14,16-17H2,1H3
• InChIKey: WWCAPSNCMVPXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]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): -2.297852
• LogD (pH = 7.4): 1.2383044
• Log P: 2.9971898
• 摩尔折射率: 127.2687 cm^3
• 极化性: 48.607853 Å^3
• 极化表面积: 55.65 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: 7
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.57
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 7