N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 377133
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N(C(=O)c1[nH]ccc1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1[nH]ccc1)Cc1ccncc1
• InChI: InChI=1S/C23H33N5O/c1-26-13-8-21(9-14-26)27-15-6-20(7-16-27)18-28(17-19-4-11-24-12-5-19)23(29)22-3-2-10-25-22/h2-5,10-12,20-21,25H,6-9,13-18H2,1H3
• InChIKey: TYYYQKKSTXRFFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.752603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9022295
• LogD (pH = 7.4): -1.4678086
• Log P: 1.2921371
• 摩尔折射率: 117.742 cm^3
• 极化性: 45.105194 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.38
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6