N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)prop-2-ene-1-sulfonamide

• ChemBase编号: 774527
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: S(=O)(=O)(NCC1CCN(Cc2c(C)cccc2)CC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)NCC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C17H26N2O2S/c1-3-12-22(20,21)18-13-16-8-10-19(11-9-16)14-17-7-5-4-6-15(17)2/h3-7,16,18H,1,8-14H2,2H3
• InChIKey: CVOTUYZFEVIMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)prop-2-ene-1-sulfonamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)prop-2-ene-1-sulfonamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}prop-2-ene-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.292689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7236256
• LogD (pH = 7.4): 0.9835701
• Log P: 2.297167
• 摩尔折射率: 92.173 cm^3
• 极化性: 36.370533 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.79
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6