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

• ChemBase编号: 614266
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)c(occ1)C
• Canonical SMILES: COCCN(C(=O)c1ccoc1C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H32N2O4/c1-18-21(10-14-29-18)23(26)25(13-15-27-2)16-19-8-11-24(12-9-19)17-20-6-4-5-7-22(20)28-3/h4-7,10,14,19H,8-9,11-13,15-17H2,1-3H3
• InChIKey: ZHXSEESTFSMNDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17542598
• LogD (pH = 7.4): 1.5893251
• Log P: 2.6182783
• 摩尔折射率: 114.9813 cm^3
• 极化性: 43.812153 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.75
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7