N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanamide

• ChemBase编号: 840933
• 分子式: C18H31N5O3S
• 平均质量: 397.53544
• 单一同位素质量: 397.21476088
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)S(=O)(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C18H31N5O3S/c1-21-10-7-16(8-11-21)22(2)18(24)6-5-15-4-3-9-23(14-15)27(25,26)17-12-19-20-13-17/h12-13,15-16H,3-11,14H2,1-2H3,(H,19,20)
• InChIKey: KDCNFPYEEKKGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.917791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1386466
• LogD (pH = 7.4): -1.3994176
• Log P: -0.40148595
• 摩尔折射率: 106.2444 cm^3
• 极化性: 41.367443 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.65
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5