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

• ChemBase编号: 707927
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: c1(oc(cc1)C)CN1CCC(CN(CCCc2ccccc2)C)CC1
• Canonical SMILES: CN(CC1CCN(CC1)Cc1ccc(o1)C)CCCc1ccccc1
• InChI: InChI=1S/C22H32N2O/c1-19-10-11-22(25-19)18-24-15-12-21(13-16-24)17-23(2)14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,21H,6,9,12-18H2,1-2H3
• InChIKey: QETSFJBHTFFGFS-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-phenylpropyl)amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)(3-phenylpropyl)amine
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)-3-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.3805296
• LogD (pH = 7.4): -0.058406983
• Log P: 4.1195602
• 摩尔折射率: 106.379 cm^3
• 极化性: 41.097855 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.78
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 8