N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 129879
• 分子式: C33H41ClN6O2
• 平均质量: 589.17064
• 单一同位素质量: 588.29795226
• SMILES: N1Cc2ccccc2CC1C(=O)NC(Cc1ccc(cc1)Cl)C(=O)N1CCC(CC1)(Cn1ncnc1)C1CCCCC1
• Canonical SMILES: O=C(C1NCc2c(C1)cccc2)NC(C(=O)N1CCC(CC1)(Cn1cncn1)C1CCCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)
• InChIKey: HLCHESOMJVGDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: THIQ
• 别名: THIQ

登记号

• CAS号: 312637-48-2
• PubChem SID: 162224165
• PubChem CID: 9938402; 22949130
• 维基百科标题: THIQ

理论计算性质

• Acid pKa: 11.83331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.571689
• LogD (pH = 7.4): 4.2232723
• Log P: 4.617077
• 摩尔折射率: 176.7473 cm^3
• 极化性: 63.96859 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false