4-methoxy-N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 842097
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: S(=O)(=O)(NCC1CN(C/C(=C/c2ccccc2)/C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C23H30N2O3S/c1-19(15-20-7-4-3-5-8-20)17-25-14-6-9-21(18-25)16-24-29(26,27)23-12-10-22(28-2)11-13-23/h3-5,7-8,10-13,15,21,24H,6,9,14,16-18H2,1-2H3/b19-15+
• InChIKey: UXTOBSWROYPEKZ-XDJHFCHBSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.454514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.207136
• LogD (pH = 7.4): 2.9779315
• Log P: 3.751995
• 摩尔折射率: 118.9593 cm^3
• 极化性: 46.758812 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6