1-[(2-fluorophenyl)methyl]-5-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 359505
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(N3CCCC3)CC2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C22H30FN3O2/c23-20-6-2-1-5-17(20)15-26-16-18(7-8-21(26)27)22(28)25-13-9-19(10-14-25)24-11-3-4-12-24/h1-2,5-6,18-19H,3-4,7-16H2
• InChIKey: SIBLWQXRUOGXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-5-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-5-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-5-{[4-(1-pyrrolidinyl)-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): -2.0237908
• LogD (pH = 7.4): -0.9219012
• Log P: 1.4074756
• 摩尔折射率: 107.2782 cm^3
• 极化性: 41.214752 Å^3
• 极化表面积: 43.86 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: 1.33
• LOG S: -1.9
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4