4-(1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}piperidin-3-yl)morpholine

• ChemBase编号: 826790
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(CC(N2CCOCC2)CCC1)Cc1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C24H32N2O3/c1-27-24-16-21(9-10-23(24)29-19-20-6-3-2-4-7-20)17-25-11-5-8-22(18-25)26-12-14-28-15-13-26/h2-4,6-7,9-10,16,22H,5,8,11-15,17-19H2,1H3
• InChIKey: IZRPYPUWZMIBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}piperidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}piperidin-3-yl)morpholine
• 别名: 4-{1-[4-(benzyloxy)-3-methoxybenzyl]-3-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7004592
• LogD (pH = 7.4): 2.4862187
• Log P: 3.5894818
• 摩尔折射率: 116.4445 cm^3
• 极化性: 45.66535 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.06
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6