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

• ChemBase编号: 330907
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: c1(c(c(CN2CCC(C(N3CCOCC3)C)CC2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H28F2N2O2/c1-14(23-9-11-25-12-10-23)15-5-7-22(8-6-15)13-16-3-4-17(24-2)19(21)18(16)20/h3-4,14-15H,5-13H2,1-2H3
• InChIKey: LFELNSSZURZOKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5967883
• LogD (pH = 7.4): 1.5096833
• Log P: 2.7278566
• 摩尔折射率: 95.2591 cm^3
• 极化性: 36.571712 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: 2.24
• LOG S: -2.69
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5