N-({1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}methyl)-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 504162
• 分子式: C21H34N4O4S
• 平均质量: 438.58406
• 单一同位素质量: 438.23007659
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CN2CCN(CC2)CC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H34N4O4S/c1-3-23-11-13-24(14-12-23)17-21(26)25-10-4-5-18(16-25)15-22-30(27,28)20-8-6-19(29-2)7-9-20/h6-9,18,22H,3-5,10-17H2,1-2H3
• InChIKey: RBQJVXHWCPCBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}methyl)-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: N-({1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl}methyl)-4-methoxybenzenesulfonamide
• 别名: N-({1-[(4-ethyl-1-piperazinyl)acetyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.453832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8745816
• LogD (pH = 7.4): -0.12465528
• Log P: 0.49656534
• 摩尔折射率: 118.245 cm^3
• 极化性: 46.723866 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.93
• LOG S: -0.97
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5