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

• ChemBase编号: 458722
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: N1(c2ccc(c3ncsc3)cc2)CCC(NCc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1cnc(cn1)CNC1CCN(CC1)c1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H23N5S/c1-15-10-22-18(11-21-15)12-23-17-6-8-25(9-7-17)19-4-2-16(3-5-19)20-13-26-14-24-20/h2-5,10-11,13-14,17,23H,6-9,12H2,1H3
• InChIKey: QLKCFTKYSXJSAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.699434
• LogD (pH = 7.4): 1.0285473
• Log P: 1.9188867
• 摩尔折射率: 104.9837 cm^3
• 极化性: 41.605045 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.81
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5