N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 432974
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N(C(=O)c1[nH]ccc1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1[nH]ccc1)CC(C)C
• InChI: InChI=1S/C23H33N3O2/c1-18(2)15-26(23(27)21-8-6-12-24-21)16-19-10-13-25(14-11-19)17-20-7-4-5-9-22(20)28-3/h4-9,12,18-19,24H,10-11,13-17H2,1-3H3
• InChIKey: WEZNIOXIDLAWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.760073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.775931
• LogD (pH = 7.4): 2.5406818
• Log P: 3.5696354
• 摩尔折射率: 114.6552 cm^3
• 极化性: 44.042618 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.89
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8