N-[2-(dimethylamino)ethyl]-2-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 406857
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(Cc2c(OC)cccc2)CC(CN(C(=O)COC)CCN(C)C)CCC1
• Canonical SMILES: COCC(=O)N(CC1CCCN(C1)Cc1ccccc1OC)CCN(C)C
• InChI: InChI=1S/C21H35N3O3/c1-22(2)12-13-24(21(25)17-26-3)15-18-8-7-11-23(14-18)16-19-9-5-6-10-20(19)27-4/h5-6,9-10,18H,7-8,11-17H2,1-4H3
• InChIKey: CBIBWOSQEKHZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 19.822256
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.3132234
• LogD (pH = 7.4): -0.79617214
• Log P: 1.3573523
• 摩尔折射率: 109.9779 cm^3
• 极化性: 42.849506 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 2.54
• LOG S: 0.48
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7