4-({1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)morpholine

• ChemBase编号: 514078
• 分子式: C18H26Cl2N2O2
• 平均质量: 373.31724
• 单一同位素质量: 372.13713344
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC)CN1CC(CN2CCOCC2)CCC1
• Canonical SMILES: COc1c(CN2CCCC(C2)CN2CCOCC2)cc(cc1Cl)Cl
• InChI: InChI=1S/C18H26Cl2N2O2/c1-23-18-15(9-16(19)10-17(18)20)13-22-4-2-3-14(12-22)11-21-5-7-24-8-6-21/h9-10,14H,2-8,11-13H2,1H3
• InChIKey: TZHMVSFJMKNTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)morpholine
• 别名: 4-{[1-(3,5-dichloro-2-methoxybenzyl)piperidin-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27002686
• LogD (pH = 7.4): 2.4487274
• Log P: 3.275524
• 摩尔折射率: 99.9183 cm^3
• 极化性: 39.150776 Å^3
• 极化表面积: 24.94 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: 3.09
• LOG S: -3.55
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5