N-({1-[(4-tert-butylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 553705
• 分子式: C18H30N2O2S
• 平均质量: 338.508
• 单一同位素质量: 338.20279921
• SMILES: S(=O)(=O)(NCC1CN(Cc2ccc(C(C)(C)C)cc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCCN(C1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H30N2O2S/c1-18(2,3)17-9-7-15(8-10-17)13-20-11-5-6-16(14-20)12-19-23(4,21)22/h7-10,16,19H,5-6,11-14H2,1-4H3
• InChIKey: CHXLPYXHHRXTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-tert-butylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(4-tert-butylphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: N-{[1-(4-tert-butylbenzyl)piperidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.305403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16045506
• LogD (pH = 7.4): 1.6135138
• Log P: 2.4869196
• 摩尔折射率: 96.4124 cm^3
• 极化性: 38.45076 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: 2.99
• LOG S: -3.21
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5