N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 432970
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: c1(c([nH]nc1C)C)CNC1CCN(c2ccc(c3nc(sc3)C)cc2)CC1
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)N1CCC(CC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27N5S/c1-14-20(15(2)25-24-14)12-22-18-8-10-26(11-9-18)19-6-4-17(5-7-19)21-13-27-16(3)23-21/h4-7,13,18,22H,8-12H2,1-3H3,(H,24,25)
• InChIKey: ZXXITFUYFHFUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.049425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23420723
• LogD (pH = 7.4): 1.0368665
• Log P: 2.8995697
• 摩尔折射率: 113.0975 cm^3
• 极化性: 43.72365 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 3.74
• LOG S: -4.17
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5