N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 852260
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: C(=O)(N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H38N4O/c28-23(22-11-6-12-24-22)27(17-16-25-13-4-1-5-14-25)19-20-8-7-15-26(18-20)21-9-2-3-10-21/h6,11-12,20-21,24H,1-5,7-10,13-19H2
• InChIKey: PGZNMKHQBCASBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]-1H-pyrrole-2-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.758589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1067364
• LogD (pH = 7.4): -0.30106756
• Log P: 3.0237997
• 摩尔折射率: 116.3107 cm^3
• 极化性: 44.894436 Å^3
• 极化表面积: 42.58 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: 2.34
• LOG S: -4.02
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 7