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

• ChemBase编号: 698186
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: n1c(csc1C)c1cc(N2CCC(CC2)N(CCn2cncc2)C)ccc1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1csc(n1)C)CCn1cncc1
• InChI: InChI=1S/C21H27N5S/c1-17-23-21(15-27-17)18-4-3-5-20(14-18)26-9-6-19(7-10-26)24(2)12-13-25-11-8-22-16-25/h3-5,8,11,14-16,19H,6-7,9-10,12-13H2,1-2H3
• InChIKey: NUHUKSBDIKVZFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91582525
• LogD (pH = 7.4): 0.7008809
• Log P: 2.8299558
• 摩尔折射率: 112.2915 cm^3
• 极化性: 43.818794 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.34
• LOG S: -3.83
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6