3-{[(adamantan-2-yl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 631804
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: C1(=O)C(CNC2C3CC4CC2CC(C3)C4)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C19H32N2O3/c1-24-6-5-21-4-2-3-19(23,18(21)22)12-20-17-15-8-13-7-14(10-15)11-16(17)9-13/h13-17,20,23H,2-12H2,1H3
• InChIKey: NCSDBDZNMZZIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(adamantan-2-yl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-[(adamantan-2-ylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-[(2-adamantylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.479028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.162484
• LogD (pH = 7.4): -1.4818033
• Log P: 1.0579511
• 摩尔折射率: 92.4306 cm^3
• 极化性: 36.863262 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.63
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5