1-(cyclobutylmethyl)-3-hydroxy-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 708790
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CC=C(CC1)c1ccccc1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(=CC1)c1ccccc1)CC1CCC1
• InChI: InChI=1S/C22H30N2O2/c25-21-22(26,12-5-13-24(21)16-18-6-4-7-18)17-23-14-10-20(11-15-23)19-8-2-1-3-9-19/h1-3,8-10,18,26H,4-7,11-17H2
• InChIKey: DVLHCSIKLCGBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39225832
• LogD (pH = 7.4): 1.281619
• Log P: 2.6975684
• 摩尔折射率: 105.2562 cm^3
• 极化性: 40.799294 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: 3.89
• LOG S: -3.74
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5