methyl 4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}benzoate

• ChemBase编号: 649524
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2ccc(C(=O)OC)cc2)C)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H30N2O3/c1-17-4-9-21(27-17)16-24-12-10-19(11-13-24)15-23(2)14-18-5-7-20(8-6-18)22(25)26-3/h4-9,19H,10-16H2,1-3H3
• InChIKey: XVTMWWQRFXPHSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9756808
• LogD (pH = 7.4): 0.10736145
• Log P: 3.3898075
• 摩尔折射率: 109.0483 cm^3
• 极化性: 41.863384 Å^3
• 极化表面积: 45.92 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: 4.08
• LOG S: -2.8
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7