3-(hydroxymethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-ol

• ChemBase编号: 450457
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C15H23N3O3S/c19-11-15(21)4-3-7-18(10-15)14(20)12-8-16-13(22-12)9-17-5-1-2-6-17/h8,19,21H,1-7,9-11H2
• InChIKey: SYIJOVQTYVRNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5605707
• LogD (pH = 7.4): -0.56108236
• Log P: -0.50803965
• 摩尔折射率: 85.0184 cm^3
• 极化性: 32.599815 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.21
• LOG S: -1.85
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4