4-(2,3-dihydro-1H-inden-2-yl)-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 530947
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(CC(=O)N2CCC(CC2)COC)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O3/c1-28-15-16-6-9-24(10-7-16)21(26)14-20-22(27)23-8-11-25(20)19-12-17-4-2-3-5-18(17)13-19/h2-5,16,19-20H,6-15H2,1H3,(H,23,27)
• InChIKey: MWQVJIDJOHJHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-3-{2-[4-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.277774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6072947
• LogD (pH = 7.4): 0.8328624
• Log P: 1.0152999
• 摩尔折射率: 108.6084 cm^3
• 极化性: 42.090485 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4