N-[2-(furan-2-yl)ethyl]-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 559538
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1c(csc1C)c1cc(N2CCC(CC2)NCCc2occc2)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C21H25N3OS/c1-16-23-21(15-26-16)17-4-2-5-19(14-17)24-11-8-18(9-12-24)22-10-7-20-6-3-13-25-20/h2-6,13-15,18,22H,7-12H2,1H3
• InChIKey: HLIFRRJILQGHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• 别名: N-[2-(2-furyl)ethyl]-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17626299
• LogD (pH = 7.4): 1.108924
• Log P: 3.3846605
• 摩尔折射率: 106.9252 cm^3
• 极化性: 42.028522 Å^3
• 极化表面积: 41.3 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: 3.99
• LOG S: -4.28
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 6