N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 738347
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: c1(C(N2CCCC2)CNC(=O)CCCN2CCCCC2)c(F)cccc1
• Canonical SMILES: O=C(NCC(c1ccccc1F)N1CCCC1)CCCN1CCCCC1
• InChI: InChI=1S/C21H32FN3O/c22-19-10-3-2-9-18(19)20(25-15-6-7-16-25)17-23-21(26)11-8-14-24-12-4-1-5-13-24/h2-3,9-10,20H,1,4-8,11-17H2,(H,23,26)
• InChIKey: BOHNSDNXTPXDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[2-(2-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.3894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7068934
• LogD (pH = 7.4): 0.2673289
• Log P: 2.8123105
• 摩尔折射率: 104.4473 cm^3
• 极化性: 40.400585 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8