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

• ChemBase编号: 776132
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: n1c(csc1C)CN(C1CCN(c2ccc(n3nccc3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)n1cccn1)Cc1csc(n1)C
• InChI: InChI=1S/C20H25N5S/c1-16-22-17(15-26-16)14-23(2)18-8-12-24(13-9-18)19-4-6-20(7-5-19)25-11-3-10-21-25/h3-7,10-11,15,18H,8-9,12-14H2,1-2H3
• InChIKey: TUAIIQADNVVBFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5320614
• LogD (pH = 7.4): 2.3210583
• Log P: 2.7817168
• 摩尔折射率: 108.0389 cm^3
• 极化性: 41.355602 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.69
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7