N-[1-(thian-4-yl)piperidin-4-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 711337
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H30N4OS/c1-13-14(2)20-22(15(13)3)12-18(23)19-16-4-8-21(9-5-16)17-6-10-24-11-7-17/h16-17H,4-12H2,1-3H3,(H,19,23)
• InChIKey: SZWBUFKNHUUZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.436616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3456953
• LogD (pH = 7.4): -0.99727964
• Log P: 1.0196419
• 摩尔折射率: 112.4515 cm^3
• 极化性: 38.861065 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4