1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-methoxy-2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 707230
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCC(OC)(C)C)CCC2)CC1
• Canonical SMILES: COC(CNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)(C)C
• InChI: InChI=1S/C23H34N4O3/c1-23(2,29-3)16-24-21(28)17-7-6-12-27(15-17)18-10-13-26(14-11-18)22-25-19-8-4-5-9-20(19)30-22/h4-5,8-9,17-18H,6-7,10-16H2,1-3H3,(H,24,28)
• InChIKey: MEBLYMNQLZPAOY-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-methoxy-2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-methoxy-2-methylpropyl)piperidine-3-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-(2-methoxy-2-methylpropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.458914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88417214
• LogD (pH = 7.4): 0.5558446
• Log P: 2.4348931
• 摩尔折射率: 117.1234 cm^3
• 极化性: 46.392487 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.63
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6