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

• ChemBase编号: 731423
• 分子式: C28H37N5OS
• 平均质量: 491.69128
• 单一同位素质量: 491.27188183
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ccc(N(C)C)cc2)CC1)Cc1ccccc1
• Canonical SMILES: CN(c1ccc(cc1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1)C
• InChI: InChI=1S/C28H37N5OS/c1-31(2)25-12-10-23(11-13-25)19-32-16-14-24(15-17-32)27-29-30-28(35-21-26-9-6-18-34-26)33(27)20-22-7-4-3-5-8-22/h3-5,7-8,10-13,24,26H,6,9,14-21H2,1-2H3
• InChIKey: RPKQOMLTTMUAEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -6.55

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6645355
• LogD (pH = 7.4): 3.3630188
• Log P: 4.7560515
• 摩尔折射率: 148.6366 cm^3
• 极化性: 56.05281 Å^3
• 极化表面积: 46.42 Å^2