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

• ChemBase编号: 553817
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)CNC(=O)C
• Canonical SMILES: COCCN(C(=O)CNC(=O)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C21H33N3O4/c1-17(25)22-14-21(26)24(12-13-27-2)15-18-8-10-23(11-9-18)16-19-6-4-5-7-20(19)28-3/h4-7,18H,8-16H2,1-3H3,(H,22,25)
• InChIKey: SJXSJXIRQHJKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: 2-acetamido-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: N~2~-acetyl-N~1~-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N~1~-(2-methoxyethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.301119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4746902
• LogD (pH = 7.4): -0.7099401
• Log P: 0.31901377
• 摩尔折射率: 109.4512 cm^3
• 极化性: 42.540382 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.01
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8