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

• ChemBase编号: 426151
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)c([nH]cc1)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cc[nH]c1C)CC(C)C
• InChI: InChI=1S/C24H35N3O2/c1-18(2)15-27(24(28)22-9-12-25-19(22)3)16-20-10-13-26(14-11-20)17-21-7-5-6-8-23(21)29-4/h5-9,12,18,20,25H,10-11,13-17H2,1-4H3
• InChIKey: CXQJYCZZZHAWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-2-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.021418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0554911
• LogD (pH = 7.4): 2.8202424
• Log P: 3.8491955
• 摩尔折射率: 119.9274 cm^3
• 极化性: 45.807453 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: 3.05
• LOG S: -4.7
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8