2-[2-(1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 352861
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSCC2CC2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CSCC1CC1
• InChI: InChI=1S/C16H24N4O2S/c17-14(21)9-20-8-5-18-16(20)13-3-6-19(7-4-13)15(22)11-23-10-12-1-2-12/h5,8,12-13H,1-4,6-7,9-11H2,(H2,17,21)
• InChIKey: IUNXISFQDCXJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-[2-(1-{[(cyclopropylmethyl)thio]acetyl}-4-piperidinyl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76714283
• LogD (pH = 7.4): -0.14966834
• Log P: -0.12354861
• 摩尔折射率: 90.7259 cm^3
• 极化性: 35.132366 Å^3
• 极化表面积: 81.22 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: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.05
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 7