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

• ChemBase编号: 500347
• 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(cc(c2)OC)OC)C)CC1
• Canonical SMILES: COc1cc(CN(CC2CCN(CC2)Cc2ccc(o2)C)C)cc(c1)OC
• InChI: InChI=1S/C22H32N2O3/c1-17-5-6-20(27-17)16-24-9-7-18(8-10-24)14-23(2)15-19-11-21(25-3)13-22(12-19)26-4/h5-6,11-13,18H,7-10,14-16H2,1-4H3
• InChIKey: WYVKGMLWBBQCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: (3,5-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): -3.282024
• LogD (pH = 7.4): -0.17226395
• Log P: 3.070988
• 摩尔折射率: 109.9494 cm^3
• 极化性: 42.481518 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: 4.12
• LOG S: -2.18
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 6