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

• ChemBase编号: 729134
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CN(C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CN(C)C)C
• InChI: InChI=1S/C20H33N3O2/c1-21(2)16-20(24)22(3)14-17-8-7-12-23(15-17)13-11-18-9-5-6-10-19(18)25-4/h5-6,9-10,17H,7-8,11-16H2,1-4H3
• InChIKey: UBXNVSFDBOLRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: N~1~-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4687817
• LogD (pH = 7.4): -0.21236739
• Log P: 1.692989
• 摩尔折射率: 103.6894 cm^3
• 极化性: 40.24752 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: 3.27
• LOG S: -0.7
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6