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

• ChemBase编号: 820277
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: N1(c2cc(c3[nH]ncc3)ccc2)CCC(CC1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1ccn[nH]1)CCc1scnc1C
• InChI: InChI=1S/C21H27N5S/c1-16-21(27-15-22-16)9-11-25(2)18-7-12-26(13-8-18)19-5-3-4-17(14-19)20-6-10-23-24-20/h3-6,10,14-15,18H,7-9,11-13H2,1-2H3,(H,23,24)
• InChIKey: VCSKDBVYTLDHPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.999471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44670898
• LogD (pH = 7.4): 0.9342256
• Log P: 2.915243
• 摩尔折射率: 113.7008 cm^3
• 极化性: 43.8027 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 3.39
• LOG S: -3.86
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6