1-phenyl-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 826971
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CN2CCCC2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C19H29N3O3S/c23-19(15-21-10-4-5-11-21)22-12-6-9-18(14-22)13-20-26(24,25)16-17-7-2-1-3-8-17/h1-3,7-8,18,20H,4-6,9-16H2
• InChIKey: IMRDGFXKKLSOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: 1-phenyl-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: 1-phenyl-N-{[1-(pyrrolidin-1-ylacetyl)piperidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.610864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.811121
• LogD (pH = 7.4): -0.051993087
• Log P: 0.6182428
• 摩尔折射率: 103.1115 cm^3
• 极化性: 40.861122 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.45
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6