3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 622595
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(Cc2cc(c(cc2)OC)C)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C23H32N2O3/c1-17-13-20(7-10-22(17)27-3)16-25-12-4-5-19(15-25)8-11-23(26)24-14-21-9-6-18(2)28-21/h6-7,9-10,13,19H,4-5,8,11-12,14-16H2,1-3H3,(H,24,26)
• InChIKey: BINMVODZLYRQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(4-methoxy-3-methylbenzyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.053795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3392917
• LogD (pH = 7.4): 1.9975154
• Log P: 3.4556417
• 摩尔折射率: 112.4582 cm^3
• 极化性: 43.250103 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 4.04
• LOG S: -4.51
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7