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

• ChemBase编号: 472917
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)CCc2nccnc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CCc2cnccn2)C)ccc1OC
• InChI: InChI=1S/C23H32N4O3/c1-26(14-10-18-6-8-21(29-2)22(15-18)30-3)20-5-4-13-27(17-20)23(28)9-7-19-16-24-11-12-25-19/h6,8,11-12,15-16,20H,4-5,7,9-10,13-14,17H2,1-3H3
• InChIKey: HHZCUABYDPLACE-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)-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(pyrazin-2-yl)propan-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8315747
• LogD (pH = 7.4): -0.19478288
• Log P: 1.3165443
• 摩尔折射率: 116.3689 cm^3
• 极化性: 45.351406 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.96
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7