N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(2-methylpropyl)furan-3-carboxamide

• ChemBase编号: 566628
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)c(occ1)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccoc1C)CC(C)C
• InChI: InChI=1S/C24H34N2O3/c1-18(2)15-26(24(27)22-11-14-29-19(22)3)16-20-9-12-25(13-10-20)17-21-7-5-6-8-23(21)28-4/h5-8,11,14,18,20H,9-10,12-13,15-17H2,1-4H3
• InChIKey: DMBDFAXUQOPZRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(2-methylpropyl)furan-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(2-methylpropyl)furan-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1158526
• LogD (pH = 7.4): 2.8806038
• Log P: 3.909557
• 摩尔折射率: 117.682 cm^3
• 极化性: 44.9581 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: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.33
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6