4-[(3-fluorophenyl)methyl]-3-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 783612
• 分子式: C21H30FN3O4
• 平均质量: 407.4790032
• 单一同位素质量: 407.22203468
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C21H30FN3O4/c1-28-11-12-29-18-5-8-24(9-6-18)20(26)14-19-21(27)23-7-10-25(19)15-16-3-2-4-17(22)13-16/h2-4,13,18-19H,5-12,14-15H2,1H3,(H,23,27)
• InChIKey: YPPLVKHEGBUZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-3-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-3-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-{2-[4-(2-methoxyethoxy)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.426383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24397811
• LogD (pH = 7.4): 0.25018853
• Log P: 0.26210877
• 摩尔折射率: 107.3155 cm^3
• 极化性: 41.53946 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.29
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7