1-({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 684435
• 分子式: C21H33N3O4S
• 平均质量: 423.56942
• 单一同位素质量: 423.21917755
• SMILES: C(=O)(C1CCN(Cc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)CC1)N
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C21H33N3O4S/c1-27-20-12-16(13-23-6-4-17(5-7-23)21(22)26)2-3-19(20)28-15-18(25)14-24-8-10-29-11-9-24/h2-3,12,17-18,25H,4-11,13-15H2,1H3,(H2,22,26)
• InChIKey: LWHZROUNBNIXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperidine-4-carboxamide
• 别名: 1-{4-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]-3-methoxybenzyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.072738
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.253378
• LogD (pH = 7.4): -0.76657
• Log P: 0.6149364
• 摩尔折射率: 117.0729 cm^3
• 极化性: 45.796444 Å^3
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -0.82
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 8