1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(2-oxopiperidin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 365964
• 分子式: C25H39N5O2
• 平均质量: 441.60946
• 单一同位素质量: 441.31037551
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCN2C(=O)CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCCN1CCCCC1=O
• InChI: InChI=1S/C25H39N5O2/c1-20-5-4-6-22(27-20)19-28-14-10-23(11-15-28)29-16-8-21(9-17-29)25(32)26-12-18-30-13-3-2-7-24(30)31/h4-6,21,23H,2-3,7-19H2,1H3,(H,26,32)
• InChIKey: VWSYSFULKORTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(2-oxopiperidin-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(2-oxopiperidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-N-[2-(2-oxo-1-piperidinyl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6720576
• LogD (pH = 7.4): -2.059526
• Log P: 0.3435729
• 摩尔折射率: 126.8516 cm^3
• 极化性: 49.466057 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.07
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7