3-[(cycloheptylamino)methyl]-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 386409
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: C1(=O)N(CC2CC2)CCCC1(CNC1CCCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCCC1)CC1CC1
• InChI: InChI=1S/C17H30N2O2/c20-16-17(21,10-5-11-19(16)12-14-8-9-14)13-18-15-6-3-1-2-4-7-15/h14-15,18,21H,1-13H2
• InChIKey: DXGOLJBXOSSRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cycloheptylamino)methyl]-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(cycloheptylamino)methyl]-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-[(cycloheptylamino)methyl]-1-(cyclopropylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.468067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2523823
• LogD (pH = 7.4): -0.3932307
• Log P: 1.9535404
• 摩尔折射率: 83.4941 cm^3
• 极化性: 33.207626 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.98
• LOG S: -2.89
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5