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

• ChemBase编号: 690356
• 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(CCc3cc(OC)ccc3)CCC2)CC)c([nH]cc1)C
• Canonical SMILES: CCN(C(=O)c1cc[nH]c1C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O2/c1-4-26(23(27)22-10-12-24-18(22)2)17-20-8-6-13-25(16-20)14-11-19-7-5-9-21(15-19)28-3/h5,7,9-10,12,15,20,24H,4,6,8,11,13-14,16-17H2,1-3H3
• InChIKey: WXIPPOJBLZYUCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1523117
• LogD (pH = 7.4): 1.7951449
• Log P: 3.2919183
• 摩尔折射率: 115.588 cm^3
• 极化性: 43.88857 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: 2.65
• LOG S: -4.26
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8