[1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 418762
• 分子式: C22H27N3O4S
• 平均质量: 429.53248
• 单一同位素质量: 429.17222736
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C22H27N3O4S/c1-27-17-6-5-15(12-18(17)28-2)13-20-23-21(29-24-20)14-25-9-7-16(8-10-25)22(26)19-4-3-11-30-19/h3-6,11-12,16,22,26H,7-10,13-14H2,1-2H3
• InChIKey: RMTCGXQUOGWYDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: (1-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2232692
• LogD (pH = 7.4): 3.2310343
• Log P: 3.2852361
• 摩尔折射率: 116.5315 cm^3
• 极化性: 44.413376 Å^3
• 极化表面积: 80.85 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: 7
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.61
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 6