{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 492358
• 分子式: C18H30N2O2S
• 平均质量: 338.508
• 单一同位素质量: 338.20279921
• SMILES: N1(C(CN2CCC(C(c3sccc3)O)CC2)(C)C)CCOCC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H30N2O2S/c1-18(2,20-9-11-22-12-10-20)14-19-7-5-15(6-8-19)17(21)16-4-3-13-23-16/h3-4,13,15,17,21H,5-12,14H2,1-2H3
• InChIKey: LMRCHSUZGJKBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: [1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-4-yl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2079196
• LogD (pH = 7.4): 0.28580225
• Log P: 2.163247
• 摩尔折射率: 95.8537 cm^3
• 极化性: 37.665325 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5