N-[1-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 774373
• 分子式: C31H33N3O2
• 平均质量: 479.61262
• 单一同位素质量: 479.25727731
• SMILES: C(=O)(N(C(C1CCN(Cc2c(c3occc3)cccc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)Cc1ccccc1c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C31H33N3O2/c1-33(31(35)28-14-7-8-18-32-28)29(22-24-10-3-2-4-11-24)25-16-19-34(20-17-25)23-26-12-5-6-13-27(26)30-15-9-21-36-30/h2-15,18,21,25,29H,16-17,19-20,22-23H2,1H3
• InChIKey: NVJTWDLZONWOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[1-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N-methylpyridine-2-carboxamide
• 别名: N-(1-{1-[2-(2-furyl)benzyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2651339
• LogD (pH = 7.4): 3.8880227
• Log P: 5.4316697
• 摩尔折射率: 143.8475 cm^3
• 极化性: 56.705204 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.14
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8