1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 636548
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)NCCc3nc(c[nH]3)C)CC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)CCNC(=O)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H32N6O2/c1-17-16-26-22(27-17)6-11-25-23(31)18-7-12-29(13-8-18)19-9-14-30(15-10-19)24-28-20-4-2-3-5-21(20)32-24/h2-5,16,18-19H,6-15H2,1H3,(H,25,31)(H,26,27)
• InChIKey: INRKHYBCMZVYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -5.34
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.68

JChem

• 摩尔折射率: 123.3622 cm^3
• 极化性: 48.34943 Å^3
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.31431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.384794
• LogD (pH = 7.4): 0.021880079
• Log P: 1.6763619