1-(cyclopropylmethyl)-3-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 752215
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCC(Cc2c(F)cccc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)Cc1ccccc1F)CC1CC1
• InChI: InChI=1S/C22H31FN2O2/c23-20-5-2-1-4-19(20)14-17-8-12-24(13-9-17)16-22(27)10-3-11-25(21(22)26)15-18-6-7-18/h1-2,4-5,17-18,27H,3,6-16H2
• InChIKey: SCJTUAZJCMOCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-{[4-(2-fluorobenzyl)-1-piperidinyl]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4132151
• LogD (pH = 7.4): 0.92954016
• Log P: 2.951209
• 摩尔折射率: 104.7766 cm^3
• 极化性: 40.54377 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 4.11
• LOG S: -3.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6