(2S)-2-amino-N-(1-methylpiperidin-4-yl)-4-(methylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide

• ChemBase编号: 601324
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: N(C(=O)[C@@H](N)CCSC)(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CSCC[C@@H](C(=O)N(C1CCN(CC1)C)Cc1ccncc1)N
• InChI: InChI=1S/C17H28N4OS/c1-20-10-5-15(6-11-20)21(13-14-3-8-19-9-4-14)17(22)16(18)7-12-23-2/h3-4,8-9,15-16H,5-7,10-13,18H2,1-2H3/t16-/m0/s1
• InChIKey: FAGDLSRRWWONSA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-(1-methylpiperidin-4-yl)-4-(methylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
• IUPAC传统名: (2S)-2-amino-N-(1-methylpiperidin-4-yl)-4-(methylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
• 别名: N~1~-(1-methyl-4-piperidinyl)-N~1~-(4-pyridinylmethyl)-L-methioninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.365217
• LogD (pH = 7.4): -1.8850585
• Log P: 0.2467334
• 摩尔折射率: 97.1084 cm^3
• 极化性: 38.11842 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.06
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 7