4-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 728481
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H28N4OS/c1-3-6-21-13-16(14(2)18-21)17(22)20-7-4-15(5-8-20)19-9-11-23-12-10-19/h13,15H,3-12H2,1-2H3
• InChIKey: DKRKOQGORSUUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8083204
• LogD (pH = 7.4): -0.06386356
• Log P: 1.0977637
• 摩尔折射率: 108.5085 cm^3
• 极化性: 36.887897 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.26
• LOG S: -2.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4