N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-N-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 706957
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)C1CN(C(=O)CC1)CCc1ncccc1
• Canonical SMILES: CC(N(C(=O)C1CCC(=O)N(C1)CCc1ccccn1)Cc1nccn1C)C
• InChI: InChI=1S/C21H29N5O2/c1-16(2)26(15-19-23-11-13-24(19)3)21(28)17-7-8-20(27)25(14-17)12-9-18-6-4-5-10-22-18/h4-6,10-11,13,16-17H,7-9,12,14-15H2,1-3H3
• InChIKey: AYWHMBWGJKLWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-N-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.016657416
• LogD (pH = 7.4): 0.5909658
• Log P: 0.60921085
• 摩尔折射率: 107.0485 cm^3
• 极化性: 41.390476 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.18
• LOG S: -2.34
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6