5-[4-(benzyloxy)piperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 385666
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)OCc2ccccc2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C26H32N2O4/c1-31-24-9-5-8-21(16-24)17-28-18-22(10-11-25(28)29)26(30)27-14-12-23(13-15-27)32-19-20-6-3-2-4-7-20/h2-9,16,22-23H,10-15,17-19H2,1H3
• InChIKey: AMLXPUKLPJFZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(benzyloxy)piperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-[4-(benzyloxy)piperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 5-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3601573
• LogD (pH = 7.4): 2.360158
• Log P: 2.360158
• 摩尔折射率: 123.621 cm^3
• 极化性: 48.02473 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.04
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6