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

• ChemBase编号: 564113
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)Cc2ccn(c2)C)C)ccc1OC
• InChI: InChI=1S/C23H33N3O3/c1-24-12-9-19(16-24)15-23(27)26-11-5-6-20(17-26)25(2)13-10-18-7-8-21(28-3)22(14-18)29-4/h7-9,12,14,16,20H,5-6,10-11,13,15,17H2,1-4H3
• InChIKey: CDSIUHJWGIXNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4111455
• LogD (pH = 7.4): 1.2256451
• Log P: 2.7369647
• 摩尔折射率: 116.161 cm^3
• 极化性: 44.768024 Å^3
• 极化表面积: 46.94 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: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.17
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6