N-[3-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide

• ChemBase编号: 508307
• 分子式: C26H32N4OS
• 平均质量: 448.62348
• 单一同位素质量: 448.22968266
• SMILES: n1c(scc1C)CNC1CCN(c2cc(NC(=O)CCCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1scc(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4OS/c1-20-19-32-26(28-20)18-27-22-13-15-30(16-14-22)24-11-6-10-23(17-24)29-25(31)12-5-9-21-7-3-2-4-8-21/h2-4,6-8,10-11,17,19,22,27H,5,9,12-16,18H2,1H3,(H,29,31)
• InChIKey: SYYFWSAUAJCRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• IUPAC传统名: N-[3-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• 别名: N-[3-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-1-piperidinyl)phenyl]-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.10555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7550905
• LogD (pH = 7.4): 3.4921792
• Log P: 4.274038
• 摩尔折射率: 133.1694 cm^3
• 极化性: 50.6014 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -6.92
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9