N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 582819
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(C(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)c(cc([nH]1)C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C23H33N3O2/c1-17-14-18(2)24-22(17)23(27)25(3)15-19-8-7-12-26(16-19)13-11-20-9-5-6-10-21(20)28-4/h5-6,9-10,14,19,24H,7-8,11-13,15-16H2,1-4H3
• InChIKey: OXRAWPUPDVSYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.083346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16704832
• LogD (pH = 7.4): 1.7599336
• Log P: 3.368533
• 摩尔折射率: 115.7581 cm^3
• 极化性: 43.81064 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: 4.07
• LOG S: -4.94
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6