N-(1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 541429
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)COc3c(OC)cccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O5/c1-21-24(15-18-35-21)29(33)30(2)25(19-22-9-5-4-6-10-22)23-13-16-31(17-14-23)28(32)20-36-27-12-8-7-11-26(27)34-3/h4-12,15,18,23,25H,13-14,16-17,19-20H2,1-3H3
• InChIKey: ZEHIIMWTMFHMAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.582064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.75748
• LogD (pH = 7.4): 3.75748
• Log P: 3.75748
• 摩尔折射率: 138.5963 cm^3
• 极化性: 53.079075 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.04
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 8