1-[(dimethyl-1,3-thiazol-5-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 504407
• 分子式: C18H31N3O2S
• 平均质量: 353.52264
• 单一同位素质量: 353.21369825
• SMILES: c1(sc(nc1C)C)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: Cc1nc(c(s1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1)C
• InChI: InChI=1S/C18H31N3O2S/c1-14-16(24-15(2)19-14)11-21-6-5-18(22,17(3,4)12-21)13-20-7-9-23-10-8-20/h22H,5-13H2,1-4H3
• InChIKey: ICPFWIJLJOLYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,3-thiazol-5-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(dimethyl-1,3-thiazol-5-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1393027
• LogD (pH = 7.4): -0.7447384
• Log P: 0.9739572
• 摩尔折射率: 98.0922 cm^3
• 极化性: 38.473774 Å^3
• 极化表面积: 48.83 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: 1.32
• LOG S: -1.9
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4