4-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]piperidine-1-sulfonamide

• ChemBase编号: 487075
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: S(=O)(=O)(N1CCC(CC1)C)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H31N3O2S/c1-17-9-14-22(15-10-17)25(23,24)20-19-8-5-12-21(16-19)13-11-18-6-3-2-4-7-18/h2-4,6-7,17,19-20H,5,8-16H2,1H3
• InChIKey: RSZSUNWNOKTPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]piperidine-1-sulfonamide
• IUPAC传统名: 4-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]piperidine-1-sulfonamide
• 别名: 4-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.750227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20727299
• LogD (pH = 7.4): 1.561602
• Log P: 2.314453
• 摩尔折射率: 102.8202 cm^3
• 极化性: 41.09548 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.15
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4