N-(3,4-difluorophenyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 747661
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: c1(oc(cc1)COC)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N2O2/c1-23-12-16-6-5-15(24-16)11-22-8-2-3-14(10-22)21-13-4-7-17(19)18(20)9-13/h4-7,9,14,21H,2-3,8,10-12H2,1H3
• InChIKey: PHNSJTATBQDPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3666481
• LogD (pH = 7.4): 2.1260335
• Log P: 2.7961345
• 摩尔折射率: 90.363 cm^3
• 极化性: 33.51321 Å^3
• 极化表面积: 37.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.0
• 极化表面积: 37.64 Å^2
• 可自由旋转的化学键: 5