(2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol

• ChemBase编号: 847493
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: c1(nc(cs1)CO)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H30N4O3S/c24-13-16-14-27-19(20-16)22-6-3-17(4-7-22)23-5-1-2-15(12-23)18(25)21-8-10-26-11-9-21/h14-15,17,24H,1-13H2
• InChIKey: BKCVNKUPWXASQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• IUPAC传统名: (2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• 别名: {2-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]-1,3-thiazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.990321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8760638
• LogD (pH = 7.4): -1.3912857
• Log P: 0.41618788
• 摩尔折射率: 105.8311 cm^3
• 极化性: 40.615547 Å^3
• 极化表面积: 69.14 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: 1
• Log P: -0.29
• LOG S: -3.14
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4