diethyl[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)sulfamoyl]amine

• ChemBase编号: 446329
• 分子式: C20H35N3O3S
• 平均质量: 397.5752
• 单一同位素质量: 397.239913
• SMILES: S(=O)(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C)CC
• InChI: InChI=1S/C20H35N3O3S/c1-5-23(6-2)27(24,25)21(3)16-18-10-9-14-22(17-18)15-13-19-11-7-8-12-20(19)26-4/h7-8,11-12,18H,5-6,9-10,13-17H2,1-4H3
• InChIKey: JNIOLSOBYYZHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)sulfamoyl]amine
• IUPAC传统名: diethyl[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)sulfamoyl]amine
• 别名: N,N-diethyl-N'-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N'-methylsulfamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.78747994
• LogD (pH = 7.4): 0.9778611
• Log P: 2.001443
• 摩尔折射率: 111.9267 cm^3
• 极化性: 44.342625 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8