N-(1-{1-[2-(4-acetylphenoxy)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylcyclopropanecarboxamide

• ChemBase编号: 529657
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)COc2ccc(C(=O)C)cc2)CC1)C)C1CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C29H36N2O5/c1-20(32)22-9-11-25(12-10-22)36-19-28(33)31-15-13-23(14-16-31)27(30(2)29(34)24-7-8-24)18-21-5-4-6-26(17-21)35-3/h4-6,9-12,17,23-24,27H,7-8,13-16,18-19H2,1-3H3
• InChIKey: BMWQTRDCPSFGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(4-acetylphenoxy)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-(1-{1-[2-(4-acetylphenoxy)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylcyclopropanecarboxamide
• 别名: N-[1-{1-[(4-acetylphenoxy)acetyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.09629
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.900942
• LogD (pH = 7.4): 2.9009426
• Log P: 2.9009426
• 摩尔折射率: 138.0647 cm^3
• 极化性: 53.594734 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.74
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9