N-(1-methoxy-2-methylpropan-2-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 549313
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC(COC)(C)C
• Canonical SMILES: COCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)(C)C
• InChI: InChI=1S/C22H36N4O2/c1-22(2,17-28-3)24-21(27)19-5-4-12-26(16-19)20-8-13-25(14-9-20)15-18-6-10-23-11-7-18/h6-7,10-11,19-20H,4-5,8-9,12-17H2,1-3H3,(H,24,27)
• InChIKey: MWGDXPUYMAULSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxy-2-methylpropan-2-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(1-methoxy-2-methylpropan-2-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxy-1,1-dimethylethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7527895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.65676
• LogD (pH = 7.4): -1.5898619
• Log P: 1.019704
• 摩尔折射率: 112.9422 cm^3
• 极化性: 44.22939 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.57
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7