N,2-dimethyl-N-(1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide

• ChemBase编号: 737349
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)COc3ccc(cc3)C)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O4/c1-21-9-11-25(12-10-21)35-20-28(32)31-16-13-24(14-17-31)27(19-23-7-5-4-6-8-23)30(3)29(33)26-15-18-34-22(26)2/h4-12,15,18,24,27H,13-14,16-17,19-20H2,1-3H3
• InChIKey: VKVPDUXUCVEWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• 别名: N,2-dimethyl-N-(1-{1-[(4-methylphenoxy)acetyl]-4-piperidinyl}-2-phenylethyl)-3-furamide

理论计算性质

JChem

• 摩尔折射率: 137.1743 cm^3
• 极化性: 52.318714 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.586504
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4285727
• LogD (pH = 7.4): 4.4285727
• Log P: 4.4285727

Provided by Chembridge

• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.88