1-[4-(4-{[2-(3-fluorophenyl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 628043
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCc3cc(F)ccc3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1cccc(c1)F
• InChI: InChI=1S/C25H32FN3O2/c26-21-4-1-3-19(17-21)10-13-27-22-11-15-28(16-12-22)23-8-6-20(7-9-23)25(31)29-14-2-5-24(30)18-29/h1,3-4,6-9,17,22,24,27,30H,2,5,10-16,18H2
• InChIKey: WIUWBCMTRXBIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(3-fluorophenyl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: 1-[4-(4-{[2-(3-fluorophenyl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• 别名: 1-[4-(4-{[2-(3-fluorophenyl)ethyl]amino}-1-piperidinyl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26790395
• LogD (pH = 7.4): 0.39134735
• Log P: 2.954339
• 摩尔折射率: 122.6023 cm^3
• 极化性: 46.255516 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.81
• LOG S: -5.5
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6