1-(cyclohexylmethyl)-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 622126
• 分子式: C25H36N2O2S
• 平均质量: 428.63054
• 单一同位素质量: 428.2497494
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)C1)CC1CCCCC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C25H36N2O2S/c1-19-6-5-9-23(16-19)30-22-12-14-26(15-13-22)25(29)21-10-11-24(28)27(18-21)17-20-7-3-2-4-8-20/h5-6,9,16,20-22H,2-4,7-8,10-15,17-18H2,1H3
• InChIKey: IQJBEFYOJMCBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9659445
• LogD (pH = 7.4): 3.9659452
• Log P: 3.9659452
• 摩尔折射率: 124.6216 cm^3
• 极化性: 48.517155 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5