N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyrazine-2-carbonyl)piperidin-3-amine

• ChemBase编号: 657151
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)c2nccnc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cnccn2)C)ccc1OC
• InChI: InChI=1S/C21H28N4O3/c1-24(12-8-16-6-7-19(27-2)20(13-16)28-3)17-5-4-11-25(15-17)21(26)18-14-22-9-10-23-18/h6-7,9-10,13-14,17H,4-5,8,11-12,15H2,1-3H3
• InChIKey: BALVZZXQQLFKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyrazine-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyrazine-2-carbonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-pyrazinylcarbonyl)-3-piperidinamine

理论计算性质

Provided by Chembridge

• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.92

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7440746
• LogD (pH = 7.4): -0.10707308
• Log P: 1.4037446
• 摩尔折射率: 107.7683 cm^3
• 极化性: 41.465946 Å^3
• 极化表面积: 67.79 Å^2