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

• ChemBase编号: 322735
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(c1nccnc1)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cnccn1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(21(26)20-15-22-10-11-23-20)16-18-8-13-25(14-9-18)12-7-17-3-5-19(27-2)6-4-17/h3-6,10-11,15,18H,7-9,12-14,16H2,1-2H3
• InChIKey: ODGYDGQVHDQRRO-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-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrazine-2-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-pyrazinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.07
• 极化表面积: 58.56 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6692761
• LogD (pH = 7.4): -0.1091801
• Log P: 1.5646137
• 摩尔折射率: 106.3439 cm^3
• 极化性: 40.781235 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7