1-[4-(thiomorpholin-4-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 393689
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(N2CCSCC2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H30N4OS/c1-14-17(15(2)20(3)19-14)4-5-18(23)22-8-6-16(7-9-22)21-10-12-24-13-11-21/h16H,4-13H2,1-3H3
• InChIKey: TVALOSAETQWBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(thiomorpholin-4-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(thiomorpholin-4-yl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 4-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}thiomorpholine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.25
• 极化表面积: 41.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1209152
• LogD (pH = 7.4): -0.3894861
• Log P: 0.84272873
• 摩尔折射率: 113.038 cm^3
• 极化性: 38.85802 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4