N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 429699
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N(C(=O)c1[nH]ccc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1[nH]ccc1)CC1CCCO1
• InChI: InChI=1S/C24H33N3O2/c1-19-6-2-3-7-21(19)17-26-13-10-20(11-14-26)16-27(18-22-8-5-15-29-22)24(28)23-9-4-12-25-23/h2-4,6-7,9,12,20,22,25H,5,8,10-11,13-18H2,1H3
• InChIKey: ZLXWFDLOUPJZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.756713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1225598
• LogD (pH = 7.4): 1.6068131
• Log P: 3.4150138
• 摩尔折射率: 117.7437 cm^3
• 极化性: 45.093067 Å^3
• 极化表面积: 48.57 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: 1.36
• LOG S: -3.25
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7