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

• ChemBase编号: 385178
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CCC(C(=O)N(CCn2cncc2)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)N(CCn1cncc1)C
• InChI: InChI=1S/C19H25N5O2/c1-22(12-13-23-11-9-20-15-23)19(26)16-5-6-18(25)24(14-16)10-7-17-4-2-3-8-21-17/h2-4,8-9,11,15-16H,5-7,10,12-14H2,1H3
• InChIKey: XWOCEGHZVXHILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-N-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): -0.73577875
• LogD (pH = 7.4): -0.22805275
• Log P: -0.16009085
• 摩尔折射率: 98.0305 cm^3
• 极化性: 37.795143 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: 0.05
• LOG S: -1.63
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7