3-{[(1-ethylcyclopropyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 407835
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(=O)C(CNC2(CC2)CC)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: CCC1(NCC2(O)CCCN(C2=O)CCCc2ccccc2)CC1
• InChI: InChI=1S/C20H30N2O2/c1-2-19(12-13-19)21-16-20(24)11-7-15-22(18(20)23)14-6-10-17-8-4-3-5-9-17/h3-5,8-9,21,24H,2,6-7,10-16H2,1H3
• InChIKey: SRCVQNDFHWLIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-ethylcyclopropyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-{[(1-ethylcyclopropyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-{[(1-ethylcyclopropyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.455346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46636114
• LogD (pH = 7.4): 0.8277652
• Log P: 2.6554906
• 摩尔折射率: 96.2789 cm^3
• 极化性: 38.009808 Å^3

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.86