1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase编号: 609819
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O2/c1-22-12-2-3-16(15-22)4-9-20(24)23-13-10-19(11-14-23)25-18-7-5-17(21)6-8-18/h5-8,16,19H,2-4,9-15H2,1H3
• InChIKey: NQCXEPFDXCZMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 3-{3-[4-(4-fluorophenoxy)-1-piperidinyl]-3-oxopropyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.83395416
• LogD (pH = 7.4): 0.7151099
• Log P: 2.4097266
• 摩尔折射率: 97.2853 cm^3
• 极化性: 37.720917 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5