3-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 400125
• 分子式: C21H29ClFN3O2
• 平均质量: 409.9252632
• 单一同位素质量: 409.19323308
• SMILES: C(=O)(N1CC(CCC(=O)N2CCN(CC2)C)CCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H29ClFN3O2/c1-24-10-12-25(13-11-24)20(27)8-7-16-4-3-9-26(15-16)21(28)14-17-18(22)5-2-6-19(17)23/h2,5-6,16H,3-4,7-15H2,1H3
• InChIKey: HFPCUYJHLYKZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(2-chloro-6-fluorophenyl)acetyl]-3-piperidinyl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7049083
• LogD (pH = 7.4): 2.1070933
• Log P: 2.269914
• 摩尔折射率: 109.1491 cm^3
• 极化性: 42.006985 Å^3
• 极化表面积: 43.86 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: 4.15
• LOG S: -2.59
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5