3-(3,4-dimethoxybenzoyl)-1-(1,4-dithiepan-6-yl)piperidine

• ChemBase编号: 753301
• 分子式: C19H27NO3S2
• 平均质量: 381.55258
• 单一同位素质量: 381.14323573
• SMILES: N1(CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)C1CSCCSC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C19H27NO3S2/c1-22-17-6-5-14(10-18(17)23-2)19(21)15-4-3-7-20(11-15)16-12-24-8-9-25-13-16/h5-6,10,15-16H,3-4,7-9,11-13H2,1-2H3
• InChIKey: BILTUKQTNXCODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-(1,4-dithiepan-6-yl)piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-(1,4-dithiepan-6-yl)piperidine
• 别名: (3,4-dimethoxyphenyl)[1-(1,4-dithiepan-6-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.540346
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.030798867
• LogD (pH = 7.4): 1.7970823
• Log P: 2.8116937
• 摩尔折射率: 107.3189 cm^3
• 极化性: 41.86612 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.0
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3