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

• ChemBase编号: 413374
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C(=O)(c1n(ccc1)C)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cccn1C)CC(C)C
• InChI: InChI=1S/C24H35N3O2/c1-19(2)16-27(24(28)22-9-7-13-25(22)3)17-20-11-14-26(15-12-20)18-21-8-5-6-10-23(21)29-4/h5-10,13,19-20H,11-12,14-18H2,1-4H3
• InChIKey: GNBHJQHSRXDFAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.999607
• LogD (pH = 7.4): 2.7643583
• Log P: 3.7933114
• 摩尔折射率: 119.5519 cm^3
• 极化性: 45.804104 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 2.68
• LOG S: -4.39
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 8