N-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 772942
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(NC1CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H26N4O3S/c1-24(22,23)19-12-8-10-20(11-9-12)16(21)7-6-15-13-4-2-3-5-14(13)17-18-15/h12,19H,2-11H2,1H3,(H,17,18)
• InChIKey: XPTYLLBCZKOABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38471133
• LogD (pH = 7.4): -0.38454804
• Log P: -0.3845167
• 摩尔折射率: 92.7861 cm^3
• 极化性: 36.045143 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.69
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4