N-{4-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]phenyl}-2-(3-fluorophenyl)acetamide

• ChemBase编号: 575772
• 分子式: C28H37FN4O
• 平均质量: 464.6179832
• 单一同位素质量: 464.29514004
• SMILES: N1(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CCC(N2CCN(CC2)C2CCCC2)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C28H37FN4O/c29-23-5-3-4-22(20-23)21-28(34)30-24-8-10-26(11-9-24)31-14-12-27(13-15-31)33-18-16-32(17-19-33)25-6-1-2-7-25/h3-5,8-11,20,25,27H,1-2,6-7,12-19,21H2,(H,30,34)
• InChIKey: NDLVQELXEZLUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]phenyl}-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-{4-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]phenyl}-2-(3-fluorophenyl)acetamide
• 别名: N-{4-[4-(4-cyclopentyl-1-piperazinyl)-1-piperidinyl]phenyl}-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.492905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2107495
• LogD (pH = 7.4): 2.7367733
• Log P: 4.524669
• 摩尔折射率: 138.2023 cm^3
• 极化性: 52.23854 Å^3
• 极化表面积: 38.82 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: 3.41
• LOG S: -5.91
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6