3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 372991
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1noc2c1CCCC2)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C18H29N3O4/c1-20(12-15-14-6-3-4-7-16(14)25-19-15)13-18(23)8-5-9-21(17(18)22)10-11-24-2/h23H,3-13H2,1-2H3
• InChIKey: CXZDGPIDUIIKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.44192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0323085
• LogD (pH = 7.4): 0.4465471
• Log P: 0.65203476
• 摩尔折射率: 95.3212 cm^3
• 极化性: 36.415985 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.32
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7