3-({[(2-chloro-6-fluorophenyl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 852927
• 分子式: C17H22ClFN2O2
• 平均质量: 340.8201832
• 单一同位素质量: 340.13538385
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1CNCC1(O)CCCN(C1=O)CC1CC1)Cl
• InChI: InChI=1S/C17H22ClFN2O2/c18-14-3-1-4-15(19)13(14)9-20-11-17(23)7-2-8-21(16(17)22)10-12-5-6-12/h1,3-4,12,20,23H,2,5-11H2
• InChIKey: MQYRUNLGSAZCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-chloro-6-fluorophenyl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(2-chloro-6-fluorophenyl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[(2-chloro-6-fluorobenzyl)amino]methyl}-1-(cyclopropylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17666537
• LogD (pH = 7.4): 1.8127389
• Log P: 2.180921
• 摩尔折射率: 87.5127 cm^3
• 极化性: 34.066483 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.75
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6