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

• ChemBase编号: 761293
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)c1occc1
• Canonical SMILES: COCCN(C(=O)c1ccco1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H30N2O4/c1-26-15-13-24(22(25)21-8-5-14-28-21)16-18-9-11-23(12-10-18)17-19-6-3-4-7-20(19)27-2/h3-8,14,18H,9-13,15-17H2,1-2H3
• InChIKey: RPHYUWTXNQWCKK-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)furan-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)furan-2-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45498613
• LogD (pH = 7.4): 1.3097649
• Log P: 2.3387182
• 摩尔折射率: 109.7091 cm^3
• 极化性: 42.05055 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: 2.49
• LOG S: -2.48
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7