N-(3,4-dimethoxyphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-amine

• ChemBase编号: 404934
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)OC)OC)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H26N2O4S/c1-24-17-8-6-14(11-19(17)25-2)21-15-5-4-10-22(12-15)20(23)18-9-7-16(26-18)13-27-3/h6-9,11,15,21H,4-5,10,12-13H2,1-3H3
• InChIKey: XDKSAEKTSKBEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2078905
• LogD (pH = 7.4): 2.3884602
• Log P: 2.3913283
• 摩尔折射率: 109.2681 cm^3
• 极化性: 41.045414 Å^3
• 极化表面积: 63.94 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.69
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4