N-benzyl-N-methyl-3-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl)propanamide

• ChemBase编号: 508969
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: n1(c(nnc1)SCC(=O)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C21H29N5O2S/c1-24(14-18-6-4-3-5-7-18)19(27)9-8-17-10-12-26(13-11-17)20(28)15-29-21-23-22-16-25(21)2/h3-7,16-17H,8-15H2,1-2H3
• InChIKey: WRDLJYHITWKTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-(1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-benzyl-N-methyl-3-(1-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl)propanamide
• 别名: N-benzyl-N-methyl-3-(1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 18.740875
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3085656
• LogD (pH = 7.4): 1.3086882
• Log P: 1.3086897
• 摩尔折射率: 117.9919 cm^3
• 极化性: 44.486538 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -4.1
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8