N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide

• ChemBase编号: 717826
• 分子式: C28H36N2O2S
• 平均质量: 464.66264
• 单一同位素质量: 464.2497494
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)CSc2ccccc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)CSc1ccccc1)Cc1ccccc1C)C)C1CCC1
• InChI: InChI=1S/C28H36N2O2S/c1-21-9-6-7-10-24(21)19-26(29(2)28(32)23-11-8-12-23)22-15-17-30(18-16-22)27(31)20-33-25-13-4-3-5-14-25/h3-7,9-10,13-14,22-23,26H,8,11-12,15-20H2,1-2H3
• InChIKey: YFHPUEPGEOCXDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.848284
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.93351
• LogD (pH = 7.4): 4.933511
• Log P: 4.933511
• 摩尔折射率: 137.2842 cm^3
• 极化性: 53.327583 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8