(2S)-2-acetamido-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide

• ChemBase编号: 369217
• 分子式: C21H40N4O2S
• 平均质量: 412.6329
• 单一同位素质量: 412.28719754
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N(CC1CCN(CC1)C1CCN(CC1)C)CC)NC(=O)C
• InChI: InChI=1S/C21H40N4O2S/c1-5-24(21(27)20(10-15-28-4)22-17(2)26)16-18-6-13-25(14-7-18)19-8-11-23(3)12-9-19/h18-20H,5-16H2,1-4H3,(H,22,26)/t20-/m0/s1
• InChIKey: HCVHCUVGYPEDDG-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-acetamido-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide
• 别名: N~2~-acetyl-N~1~-ethyl-N~1~-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-L-methioninamide

理论计算性质

JChem

• Acid pKa: 12.993372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.681769
• LogD (pH = 7.4): -2.3553028
• Log P: 0.40299416
• 摩尔折射率: 119.1142 cm^3
• 极化性: 46.479706 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.95
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7