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

• ChemBase编号: 377617
• 分子式: C22H32FN3O3
• 平均质量: 405.5061832
• 单一同位素质量: 405.24277012
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C22H32FN3O3/c1-29-13-3-5-17-7-10-25(11-8-17)21(27)15-20-22(28)24-9-12-26(20)16-18-4-2-6-19(23)14-18/h2,4,6,14,17,20H,3,5,7-13,15-16H2,1H3,(H,24,28)
• InChIKey: CTROHTYZAMXLTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0747825
• LogD (pH = 7.4): 1.5689511
• Log P: 1.5808686
• 摩尔折射率: 110.369 cm^3
• 极化性: 42.650303 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7