1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 707827
• 分子式: C23H29NO3S
• 平均质量: 399.54626
• 单一同位素质量: 399.18681479
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2cc(c(cc2)OC)COC)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C23H29NO3S/c1-26-16-20-13-17(6-11-22(20)27-2)14-24-12-4-5-19(15-24)23(25)18-7-9-21(28-3)10-8-18/h6-11,13,19H,4-5,12,14-16H2,1-3H3
• InChIKey: QXAUEQADFUCZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• 摩尔折射率: 117.4349 cm^3
• 极化性: 45.438194 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
• Acid pKa: 16.495516
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9224001
• LogD (pH = 7.4): 3.6631243
• Log P: 4.244222

Provided by Chembridge

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.84