1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl(quinolin-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 502415
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN(Cc1c2c(ncc1)cccc2)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-23(14-17-9-11-22-19-6-3-2-5-18(17)19)15-21(26)10-4-12-24(20(21)25)13-16-7-8-16/h2-3,5-6,9,11,16,26H,4,7-8,10,12-15H2,1H3
• InChIKey: IACNDYODOJSVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl(quinolin-4-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl(quinolin-4-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl(4-quinolinylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.44563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2521541
• LogD (pH = 7.4): 0.31835604
• Log P: 1.974877
• 摩尔折射率: 101.7075 cm^3
• 极化性: 40.949406 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.73
• LOG S: -2.37
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6