4-[(2,3-difluorophenyl)methyl]-3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 356834
• 分子式: C23H32F2N4O3
• 平均质量: 450.5219864
• 单一同位素质量: 450.24424734
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)CN1CCOCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H32F2N4O3/c24-19-3-1-2-18(22(19)25)16-29-9-6-26-23(31)20(29)14-21(30)28-7-4-17(5-8-28)15-27-10-12-32-13-11-27/h1-3,17,20H,4-16H2,(H,26,31)
• InChIKey: IKUKQTPPLGRUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2,3-difluorobenzyl)-3-{2-[4-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.891597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7132087
• LogD (pH = 7.4): 0.161993
• Log P: 0.7595065
• 摩尔折射率: 117.3565 cm^3
• 极化性: 45.015022 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -0.7
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6