2-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-2-yl]pyridine

• ChemBase编号: 856544
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H25N3O/c1-4-21-14(2)13-16(15(21)3)19(23)22-12-8-6-10-18(22)17-9-5-7-11-20-17/h5,7,9,11,13,18H,4,6,8,10,12H2,1-3H3
• InChIKey: ZTEHVFXGXCZALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-2-yl]pyridine
• IUPAC传统名: 2-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-2-yl]pyridine
• 别名: 2-{1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9670606
• LogD (pH = 7.4): 2.9811413
• Log P: 2.981324
• 摩尔折射率: 93.4541 cm^3
• 极化性: 35.17295 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.84
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3