N-(pyridin-3-ylmethyl)-3-[1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 627681
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-13-20(17(2)25(16)3)22(28)26-11-8-18(9-12-26)6-7-21(27)24-15-19-5-4-10-23-14-19/h4-5,10,13-14,18H,6-9,11-12,15H2,1-3H3,(H,24,27)
• InChIKey: WOYJVMXYJGIYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-3-[1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-3-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(pyridin-3-ylmethyl)-3-{1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.238795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5311966
• LogD (pH = 7.4): 1.6027223
• Log P: 1.603736
• 摩尔折射率: 111.6173 cm^3
• 极化性: 41.907997 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6