N-{[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl}ethane-1-sulfonamide

• ChemBase编号: 681945
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: S(=O)(=O)(NCC1CN(Cc2c3c(ccc2)cccc3)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)NCC1CCCN(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H26N2O2S/c1-2-24(22,23)20-13-16-7-6-12-21(14-16)15-18-10-5-9-17-8-3-4-11-19(17)18/h3-5,8-11,16,20H,2,6-7,12-15H2,1H3
• InChIKey: FUWSPQRSVMNQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-{[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl}ethanesulfonamide
• 别名: N-{[1-(1-naphthylmethyl)piperidin-3-yl]methyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.379523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6576501
• LogD (pH = 7.4): 1.011534
• Log P: 2.4403372
• 摩尔折射率: 99.0691 cm^3
• 极化性: 40.53145 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.34
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5