N,4-dimethyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 407296
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N2CCC(CC2)CCc2ccccc2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C19H25N3OS/c1-14-17(24-19(20-2)21-14)18(23)22-12-10-16(11-13-22)9-8-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3,(H,20,21)
• InChIKey: VEOLBLSIYLVXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N,4-dimethyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N,4-dimethyl-5-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.841748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5110056
• LogD (pH = 7.4): 3.5111928
• Log P: 3.5111952
• 摩尔折射率: 100.1685 cm^3
• 极化性: 37.36546 Å^3
• 极化表面积: 45.23 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: 2.67
• LOG S: -3.98
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5