N-[4-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide

• ChemBase编号: 436422
• 分子式: C27H34N4OS
• 平均质量: 462.65006
• 单一同位素质量: 462.24533273
• SMILES: n1c(scc1C)CNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1scc(n1)C)CCCCc1ccccc1
• InChI: InChI=1S/C27H34N4OS/c1-21-20-33-27(29-21)19-28-23-15-17-31(18-16-23)25-13-11-24(12-14-25)30-26(32)10-6-5-9-22-7-3-2-4-8-22/h2-4,7-8,11-14,20,23,28H,5-6,9-10,15-19H2,1H3,(H,30,32)
• InChIKey: AXQNICGLWWJBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• IUPAC传统名: N-[4-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• 别名: N-[4-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-1-piperidinyl)phenyl]-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.799844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1962461
• LogD (pH = 7.4): 3.936672
• Log P: 4.7186065
• 摩尔折射率: 137.7704 cm^3
• 极化性: 52.367317 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.55
• LOG S: -7.33
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 10