2-(dimethylamino)-N-[3-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)-2-methylphenyl]acetamide

• ChemBase编号: 795584
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C(=O)(Nc1c(c(NC(=O)CN(C)C)ccc1)C)NCC1(O)CNCCC1
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1C)NC(=O)NCC1(O)CCCNC1)C
• InChI: InChI=1S/C18H29N5O3/c1-13-14(21-16(24)10-23(2)3)6-4-7-15(13)22-17(25)20-12-18(26)8-5-9-19-11-18/h4,6-7,19,26H,5,8-12H2,1-3H3,(H,21,24)(H2,20,22,25)
• InChIKey: RYRDNRCRZFFECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)-2-methylphenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)-2-methylphenyl]acetamide
• 别名: N~1~-{3-[({[(3-hydroxypiperidin-3-yl)methyl]amino}carbonyl)amino]-2-methylphenyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.09235
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -4.7810445
• LogD (pH = 7.4): -2.305125
• Log P: 0.07854478
• 摩尔折射率: 103.9451 cm^3
• 极化性: 38.839085 Å^3
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 5
• Log P: -0.34
• LOG S: -2.87
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 6