N-(3,4-difluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-amine

• ChemBase编号: 608273
• 分子式: C18H20F2N2O2S
• 平均质量: 366.4254064
• 单一同位素质量: 366.12135533
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N2O2S/c1-24-11-14-5-7-17(25-14)18(23)22-8-2-3-13(10-22)21-12-4-6-15(19)16(20)9-12/h4-7,9,13,21H,2-3,8,10-11H2,1H3
• InChIKey: LXZAVZPGFGISJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2051547
• LogD (pH = 7.4): 3.2176416
• Log P: 3.2178032
• 摩尔折射率: 95.0977 cm^3
• 极化性: 34.866364 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4