1-[1-(3-fluoropyridin-2-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 354412
• 分子式: C24H31FN4O
• 平均质量: 410.5275432
• 单一同位素质量: 410.24818985
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(c2ncccc2F)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccc1F)NCCc1ccccc1
• InChI: InChI=1S/C24H31FN4O/c25-22-9-4-13-26-23(22)28-16-11-21(12-17-28)29-15-5-8-20(18-29)24(30)27-14-10-19-6-2-1-3-7-19/h1-4,6-7,9,13,20-21H,5,8,10-12,14-18H2,(H,27,30)
• InChIKey: UQZKXLKSDFPQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluoropyridin-2-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-fluoropyridin-2-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(3-fluoropyridin-2-yl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.41976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.094818965
• LogD (pH = 7.4): 1.2401793
• Log P: 3.2864687
• 摩尔折射率: 118.6251 cm^3
• 极化性: 45.033455 Å^3
• 极化表面积: 48.47 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: 3.23
• LOG S: -4.95
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6