1-[(2-methoxyphenyl)methyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-2-one

• ChemBase编号: 651618
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)OC)C1)Cc1c(OC)cccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C20H28N2O4/c1-25-17-9-11-21(12-10-17)20(24)16-7-8-19(23)22(14-16)13-15-5-3-4-6-18(15)26-2/h3-6,16-17H,7-14H2,1-2H3
• InChIKey: HDQUHFUKOLUUHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-2-one
• 别名: 1-(2-methoxybenzyl)-5-[(4-methoxy-1-piperidinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6356842
• LogD (pH = 7.4): 0.63568485
• Log P: 0.63568485
• 摩尔折射率: 99.0084 cm^3
• 极化性: 38.450706 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 0.18
• LOG S: -1.13
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3