N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 765144
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(cc3)OC)CCC2)C)c[nH]cc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1c[nH]cc1)C
• InChI: InChI=1S/C21H29N3O2/c1-23(21(25)19-9-11-22-14-19)15-18-4-3-12-24(16-18)13-10-17-5-7-20(26-2)8-6-17/h5-9,11,14,18,22H,3-4,10,12-13,15-16H2,1-2H3
• InChIKey: CUUPVTWBBNGYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.715124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51910216
• LogD (pH = 7.4): 1.0168936
• Log P: 2.735549
• 摩尔折射率: 105.6897 cm^3
• 极化性: 40.27956 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: 1.66
• LOG S: -3.21
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7