3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 459843
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCN2CC(CO)(CCC2)CC)Cc2c(CC1)cccc2
• Canonical SMILES: CCC1(CO)CCCN(C1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H30N2O2/c1-2-20(16-23)10-5-11-21(15-20)12-9-19(24)22-13-8-17-6-3-4-7-18(17)14-22/h3-4,6-7,23H,2,5,8-16H2,1H3
• InChIKey: HLOIRKXLUZONKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-3-ethyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.071752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2534387
• LogD (pH = 7.4): 0.18393756
• Log P: 2.067074
• 摩尔折射率: 97.6973 cm^3
• 极化性: 38.004578 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5