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

• ChemBase编号: 710897
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(c1[nH]ccc1)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C21H29N3O2/c1-23(21(25)20-4-3-12-22-20)16-18-10-14-24(15-11-18)13-9-17-5-7-19(26-2)8-6-17/h3-8,12,18,22H,9-11,13-16H2,1-2H3
• InChIKey: IJXNBXKCEZMKHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.766368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6198962
• LogD (pH = 7.4): 0.9401995
• Log P: 2.6139934
• 摩尔折射率: 105.666 cm^3
• 极化性: 40.280136 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: 1.33
• LOG S: -2.93
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7