3-hydroxy-1-(2-methoxyethyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 727680
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1Cc2c(CC1)cccc2)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O3/c1-23-12-11-20-9-4-8-18(22,17(20)21)14-19-10-7-15-5-2-3-6-16(15)13-19/h2-3,5-6,22H,4,7-14H2,1H3
• InChIKey: XVYQEKMQOHQYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-3-hydroxy-1-(2-methoxyethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.063504
• LogD (pH = 7.4): -0.39144737
• Log P: 1.0295581
• 摩尔折射率: 90.1973 cm^3
• 极化性: 34.935974 Å^3
• 极化表面积: 53.01 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: 2.09
• LOG S: -1.96
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4