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

• ChemBase编号: 397506
• 分子式: C24H35N5O3S
• 平均质量: 473.6314
• 单一同位素质量: 473.24606101
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)C
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2nnc(n2C)SCCN2CCCCC2)cc2c1OCO2
• InChI: InChI=1S/C24H35N5O3S/c1-27-23(25-26-24(27)33-13-12-28-8-4-3-5-9-28)19-6-10-29(11-7-19)16-18-14-20(30-2)22-21(15-18)31-17-32-22/h14-15,19H,3-13,16-17H2,1-2H3
• InChIKey: NMNOENCUFAXGGD-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-{[2-(piperidin-1-yl)ethyl]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-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.2366602
• LogD (pH = 7.4): 1.2668598
• Log P: 2.8395185
• 摩尔折射率: 133.7319 cm^3
• 极化性: 51.134567 Å^3
• 极化表面积: 64.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.46
• 极化表面积: 64.88 Å^2
• 可自由旋转的化学键: 7