1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 593633
• 分子式: C23H29NO3S
• 平均质量: 399.54626
• 单一同位素质量: 399.18681479
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2cc(c(cc2)OC)OCC)CCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C23H29NO3S/c1-4-27-21-14-17(11-12-20(21)26-2)15-24-13-7-8-18(16-24)23(25)19-9-5-6-10-22(19)28-3/h5-6,9-12,14,18H,4,7-8,13,15-16H2,1-3H3
• InChIKey: SMBYUKVONDNFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: [1-(3-ethoxy-4-methoxybenzyl)-3-piperidinyl][2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.19013
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6876597
• LogD (pH = 7.4): 4.274283
• Log P: 4.567582
• 摩尔折射率: 117.0796 cm^3
• 极化性: 45.43319 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -3.94
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4