N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 382561
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N(C(=O)c1[nH]ccc1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1[nH]ccc1)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H30N4O/c27-22(21-8-4-12-24-21)26(17-19-5-3-11-23-15-19)16-18-9-13-25(14-10-18)20-6-1-2-7-20/h3-5,8,11-12,15,18,20,24H,1-2,6-7,9-10,13-14,16-17H2
• InChIKey: VJJMQQRIZGJVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.752517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90679306
• LogD (pH = 7.4): 0.11844448
• Log P: 2.620033
• 摩尔折射率: 108.7041 cm^3
• 极化性: 41.736397 Å^3
• 极化表面积: 52.23 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: 1.25
• LOG S: -1.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6