4-({1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 782479
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: c1(sc(nc1CC)C)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: CCc1nc(sc1CN1CCCCC1CN1CCOCC1)C
• InChI: InChI=1S/C17H29N3OS/c1-3-16-17(22-14(2)18-16)13-20-7-5-4-6-15(20)12-19-8-10-21-11-9-19/h15H,3-13H2,1-2H3
• InChIKey: GDXPTOPRTWXWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-({1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8981522
• LogD (pH = 7.4): 0.64893115
• Log P: 2.3711228
• 摩尔折射率: 92.1581 cm^3
• 极化性: 36.003986 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 2.03
• LOG S: -2.29
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5