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

• ChemBase编号: 586757
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H31N3O3/c1-30-17-18-9-12-26(13-10-18)23(28)15-22-24(29)25-11-14-27(22)16-20-7-4-6-19-5-2-3-8-21(19)20/h2-8,18,22H,9-17H2,1H3,(H,25,29)
• InChIKey: JIQJUZMESJWOCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.031742048
• LogD (pH = 7.4): 1.4471163
• Log P: 1.6164598
• 摩尔折射率: 117.3238 cm^3
• 极化性: 46.793854 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5