N-(2-methoxyethyl)-3-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 769988
• 分子式: C21H34N2O5
• 平均质量: 394.50506
• 单一同位素质量: 394.2467722
• SMILES: c1(c(c(CN2CCC(CCC(=O)NCCOC)CC2)ccc1OC)OC)OC
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C21H34N2O5/c1-25-14-11-22-19(24)8-5-16-9-12-23(13-10-16)15-17-6-7-18(26-2)21(28-4)20(17)27-3/h6-7,16H,5,8-15H2,1-4H3,(H,22,24)
• InChIKey: YDXHXEDSZPASPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2-methoxyethyl)-3-[1-(2,3,4-trimethoxybenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.711795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0507905
• LogD (pH = 7.4): 0.72165453
• Log P: 1.5176675
• 摩尔折射率: 109.3107 cm^3
• 极化性: 42.69065 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.35
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7