methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 468923
• 分子式: C21H30N2OS
• 平均质量: 358.5407
• 单一同位素质量: 358.20788459
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(SC)ccc2)C)CC1
• Canonical SMILES: CSc1cccc(c1)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H30N2OS/c1-17-7-8-20(24-17)16-23-11-9-18(10-12-23)14-22(2)15-19-5-4-6-21(13-19)25-3/h4-8,13,18H,9-12,14-16H2,1-3H3
• InChIKey: FNGJCBKOPTZKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-[3-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.4133263
• LogD (pH = 7.4): 0.48327208
• Log P: 4.014548
• 摩尔折射率: 109.7819 cm^3
• 极化性: 42.358322 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.51
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6