N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 795449
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(c1c[nH]cc1)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cc[nH]c1)CC(C)C
• InChI: InChI=1S/C23H33N3O2/c1-18(2)15-26(23(27)20-8-11-24-14-20)16-19-9-12-25(13-10-19)17-21-6-4-5-7-22(21)28-3/h4-8,11,14,18-19,24H,9-10,12-13,15-17H2,1-3H3
• InChIKey: GYNCGAPRYKTLQC-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-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.707304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85592985
• LogD (pH = 7.4): 2.620681
• Log P: 3.6496344
• 摩尔折射率: 114.7777 cm^3
• 极化性: 44.042046 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: 2.59
• LOG S: -4.21
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8