1-[(3-fluorophenyl)methyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-2-one

• ChemBase编号: 382012
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)OC)C1)Cc1cc(F)ccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H25FN2O3/c1-25-17-7-9-21(10-8-17)19(24)15-5-6-18(23)22(13-15)12-14-3-2-4-16(20)11-14/h2-4,11,15,17H,5-10,12-13H2,1H3
• InChIKey: UWHRLUMBMOSDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-2-one
• 别名: 1-(3-fluorobenzyl)-5-[(4-methoxy-1-piperidinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93605745
• LogD (pH = 7.4): 0.93605804
• Log P: 0.93605804
• 摩尔折射率: 92.7616 cm^3
• 极化性: 35.61894 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 0.41
• LOG S: -1.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3