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

• ChemBase编号: 728184
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(Cc2c(OC)cccc2)CC(CN(C(=O)C)CCN(C)C)CCC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)C)CCN(C)C
• InChI: InChI=1S/C20H33N3O2/c1-17(24)23(13-12-21(2)3)15-18-8-7-11-22(14-18)16-19-9-5-6-10-20(19)25-4/h5-6,9-10,18H,7-8,11-16H2,1-4H3
• InChIKey: HDDMZCYUXCKICO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.139154
• LogD (pH = 7.4): -0.6221126
• Log P: 1.5314738
• 摩尔折射率: 103.5245 cm^3
• 极化性: 40.321945 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8