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

• ChemBase编号: 320596
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)CC1N(CCNC1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H36N4O3/c1-19-2-4-20(5-3-19)18-28-11-8-25-24(30)22(28)16-23(29)27-9-6-21(7-10-27)17-26-12-14-31-15-13-26/h2-5,21-22H,6-18H2,1H3,(H,25,30)
• InChIKey: RCACMOGJLRRWAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.426069
• LogD (pH = 7.4): 0.33618736
• Log P: 0.9875241
• 摩尔折射率: 121.9649 cm^3
• 极化性: 47.374496 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: 2.12
• LOG S: -0.6
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6