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

• ChemBase编号: 774423
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(c(cc2)OC)OC)C)CC1
• Canonical SMILES: COc1cc(ccc1OC)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H32N2O3/c1-17-5-7-20(27-17)16-24-11-9-18(10-12-24)14-23(2)15-19-6-8-21(25-3)22(13-19)26-4/h5-8,13,18H,9-12,14-16H2,1-4H3
• InChIKey: PEOJKMMRXDZRLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3155868
• LogD (pH = 7.4): -0.28408843
• Log P: 3.070988
• 摩尔折射率: 109.9494 cm^3
• 极化性: 42.483013 Å^3
• 极化表面积: 38.08 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -2.42
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 6