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

• ChemBase编号: 786785
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H35N3O3/c1-32-16-4-5-20-10-13-28(14-11-20)25(30)18-24-26(31)27-12-15-29(24)19-21-8-9-22-6-2-3-7-23(22)17-21/h2-3,6-9,17,20,24H,4-5,10-16,18-19H2,1H3,(H,27,31)
• InChIKey: AUPJWMLOCFFBKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.345662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2082231
• LogD (pH = 7.4): 2.3495357
• Log P: 2.4276435
• 摩尔折射率: 126.6028 cm^3
• 极化性: 50.48162 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: 3.5
• LOG S: -2.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7