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

• ChemBase编号: 535777
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(c1c[nH]cc1)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cc[nH]c1)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H30N4O/c27-22(20-7-11-24-15-20)26(17-19-4-3-10-23-14-19)16-18-8-12-25(13-9-18)21-5-1-2-6-21/h3-4,7,10-11,14-15,18,21,24H,1-2,5-6,8-9,12-13,16-17H2
• InChIKey: QRVWZKIQWGMVBT-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-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-3-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.697695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82679486
• LogD (pH = 7.4): 0.1984435
• Log P: 2.7000318
• 摩尔折射率: 108.8266 cm^3
• 极化性: 41.735832 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: 1.61
• LOG S: -1.95
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6