N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 751539
• 分子式: C22H38N4O3
• 平均质量: 406.56212
• 单一同位素质量: 406.2943911
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C22H38N4O3/c1-23-14-10-19(11-15-23)24(2)20(27)9-8-18-6-5-13-25(16-18)22(29)17-26-12-4-3-7-21(26)28/h18-19H,3-17H2,1-2H3
• InChIKey: DRYMYFLRBMIFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-{1-[(2-oxo-1-piperidinyl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 19.47657
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2624526
• LogD (pH = 7.4): -1.5218941
• Log P: -0.34152156
• 摩尔折射率: 114.0035 cm^3
• 极化性: 44.228954 Å^3
• 极化表面积: 64.17 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: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -0.39
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6