1-{3-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]phenyl}ethan-1-one

• ChemBase编号: 405000
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cccc(c2)C(=O)C)C)ccc1OC
• InChI: InChI=1S/C25H34N2O3/c1-19(28)22-8-5-7-21(15-22)17-27-13-6-9-23(18-27)26(2)14-12-20-10-11-24(29-3)25(16-20)30-4/h5,7-8,10-11,15-16,23H,6,9,12-14,17-18H2,1-4H3
• InChIKey: MEQOYFMAOGYJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]phenyl}ethanone
• 别名: 1-[3-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45323557
• LogD (pH = 7.4): 2.1317997
• Log P: 3.654291
• 摩尔折射率: 122.5278 cm^3
• 极化性: 47.524254 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -2.33
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7