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

• ChemBase编号: 406926
• 分子式: C29H34N6S
• 平均质量: 498.68546
• 单一同位素质量: 498.25656612
• SMILES: n1(c(nnc1SCc1cnccc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1)Cc1ccccc1
• Canonical SMILES: CN(c1ccc(cc1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCc1cccnc1)C
• InChI: InChI=1S/C29H34N6S/c1-33(2)27-12-10-24(11-13-27)20-34-17-14-26(15-18-34)28-31-32-29(36-22-25-9-6-16-30-19-25)35(28)21-23-7-4-3-5-8-23/h3-13,16,19,26H,14-15,17-18,20-22H2,1-2H3
• InChIKey: DOAGDYILUFDRKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8311324
• LogD (pH = 7.4): 3.6066291
• Log P: 5.0001707
• 摩尔折射率: 152.6836 cm^3
• 极化性: 57.433186 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -6.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8