3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one

• ChemBase编号: 560995
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-17-8-11-25(12-9-17)22(27)15-21-23(28)24-10-13-26(21)16-18-6-7-19-4-2-3-5-20(19)14-18/h2-7,14,17,21H,8-13,15-16H2,1H3,(H,24,28)
• InChIKey: QTRPKFCFEYRFOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.437321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1126379
• LogD (pH = 7.4): 2.2539518
• Log P: 2.3320582
• 摩尔折射率: 110.7209 cm^3
• 极化性: 44.27534 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -2.55
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4