1-(cyclohexylmethyl)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 667648
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCC1)CC1CCCCC1
• InChI: InChI=1S/C17H30N2O2/c20-16-17(21,14-18-10-4-5-11-18)9-6-12-19(16)13-15-7-2-1-3-8-15/h15,21H,1-14H2
• InChIKey: SCUVKINVLOXPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-(1-pyrrolidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.452299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5619364
• LogD (pH = 7.4): -0.3058384
• Log P: 1.8322527
• 摩尔折射率: 84.5176 cm^3
• 极化性: 33.207626 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4