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

• ChemBase编号: 654314
• 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)CO)C1)Cc1cc(F)ccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H25FN2O3/c20-17-3-1-2-15(10-17)11-22-12-16(4-5-18(22)24)19(25)21-8-6-14(13-23)7-9-21/h1-3,10,14,16,23H,4-9,11-13H2
• InChIKey: KVPJNZCXUMXOFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75353163
• LogD (pH = 7.4): 0.7535323
• Log P: 0.7535323
• 摩尔折射率: 92.8284 cm^3
• 极化性: 35.548954 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.45
• LOG S: -2.13
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4