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

• ChemBase编号: 832044
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C22H28N4O2/c27-21(24-16-18-3-1-11-23-15-18)8-5-17-9-13-25(14-10-17)22(28)20-4-2-12-26(20)19-6-7-19/h1-4,11-12,15,17,19H,5-10,13-14,16H2,(H,24,27)
• InChIKey: SZTJNGZUKBHBEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.171943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5176396
• LogD (pH = 7.4): 1.5891652
• Log P: 1.590179
• 摩尔折射率: 108.4066 cm^3
• 极化性: 41.336617 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7