N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 420942
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC(C(=O)NCC2(CCN(CC2)C)O)C1)CCc1ncccc1
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C20H30N4O3/c1-23-12-8-20(27,9-13-23)15-22-19(26)16-5-6-18(25)24(14-16)11-7-17-4-2-3-10-21-17/h2-4,10,16,27H,5-9,11-15H2,1H3,(H,22,26)
• InChIKey: YKCYQFSTTIAVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(4-hydroxy-1-methyl-4-piperidinyl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.287901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9675355
• LogD (pH = 7.4): -2.1768239
• Log P: -1.030221
• 摩尔折射率: 102.8263 cm^3
• 极化性: 40.172012 Å^3
• 极化表面积: 85.77 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: 2
• Log P: -1.19
• LOG S: -0.92
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6