N-({1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 768431
• 分子式: C21H27N3O3S2
• 平均质量: 433.58738
• 单一同位素质量: 433.14938374
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2c(N3CCCC3)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C21H27N3O3S2/c25-21(18-8-1-2-9-19(18)23-11-3-4-12-23)24-13-5-7-17(16-24)15-22-29(26,27)20-10-6-14-28-20/h1-2,6,8-10,14,17,22H,3-5,7,11-13,15-16H2
• InChIKey: SZOYAWYMPQMIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[2-(1-pyrrolidinyl)benzoyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8725915
• LogD (pH = 7.4): 2.8582213
• Log P: 2.8732643
• 摩尔折射率: 116.4599 cm^3
• 极化性: 44.842743 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.42
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5