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

• ChemBase编号: 526567
• 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)n(ccc1)C
• Canonical SMILES: CCN(C(=O)c1cccn1C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O2/c1-4-26(23(27)22-11-7-13-24(22)2)18-20-9-6-14-25(17-20)15-12-19-8-5-10-21(16-19)28-3/h5,7-8,10-11,13,16,20H,4,6,9,12,14-15,17-18H2,1-3H3
• InChIKey: SJSIQDSBNQYMEH-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)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylpyrrole-2-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-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): 0.074397594
• LogD (pH = 7.4): 1.701079
• Log P: 3.2360342
• 摩尔折射率: 115.2125 cm^3
• 极化性: 43.885227 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: 2.28
• LOG S: -3.94
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 8