N-(1-{1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methylcyclobutanecarboxamide

• ChemBase编号: 621978
• 分子式: C28H35ClN2O3
• 平均质量: 483.0421
• 单一同位素质量: 482.23362067
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)COc2c(Cl)cccc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)COc1ccccc1Cl)Cc1ccccc1C)C)C1CCC1
• InChI: InChI=1S/C28H35ClN2O3/c1-20-8-3-4-9-23(20)18-25(30(2)28(33)22-10-7-11-22)21-14-16-31(17-15-21)27(32)19-34-26-13-6-5-12-24(26)29/h3-6,8-9,12-13,21-22,25H,7,10-11,14-19H2,1-2H3
• InChIKey: ZGYCHUHLVDCABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methylcyclobutanecarboxamide
• IUPAC传统名: N-(1-{1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methylcyclobutanecarboxamide
• 别名: N-[1-{1-[(2-chlorophenoxy)acetyl]-4-piperidinyl}-2-(2-methylphenyl)ethyl]-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.584059
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.063
• LogD (pH = 7.4): 5.063001
• Log P: 5.063001
• 摩尔折射率: 135.6457 cm^3
• 极化性: 52.829506 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8