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

• ChemBase编号: 759942
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: c1(oc(cc1)C)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H32N2O2/c1-18-6-9-22(26-18)17-23(2)15-20-5-4-13-24(16-20)14-12-19-7-10-21(25-3)11-8-19/h6-11,20H,4-5,12-17H2,1-3H3
• InChIKey: LSXVVCCMILNBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl[(5-methyl-2-furyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7121685
• LogD (pH = 7.4): 0.9475987
• Log P: 3.5588772
• 摩尔折射率: 108.1424 cm^3
• 极化性: 41.744328 Å^3
• 极化表面积: 28.85 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: 4.34
• LOG S: -2.82
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7