3-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 844549
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: n1c(N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)cc(nc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H31N5O3/c1-26(14-11-18-8-4-5-12-23-18)21(28)10-9-17-7-6-13-27(16-17)19-15-20(29-2)25-22(24-19)30-3/h4-5,8,12,15,17H,6-7,9-11,13-14,16H2,1-3H3
• InChIKey: XGVDCSHILVEYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(2,6-dimethoxy-4-pyrimidinyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.908084
• LogD (pH = 7.4): 2.959381
• Log P: 2.9600673
• 摩尔折射率: 116.3798 cm^3
• 极化性: 44.168137 Å^3
• 极化表面积: 80.68 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: 3.29
• LOG S: -4.96
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7