N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 315199
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1nc(oc1CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1nnc(o1)C
• InChI: InChI=1S/C21H30N6O2/c1-16-24-25-20(29-16)13-23-21(28)18-5-3-9-27(15-18)19-6-10-26(11-7-19)14-17-4-2-8-22-12-17/h2,4,8,12,18-19H,3,5-7,9-11,13-15H2,1H3,(H,23,28)
• InChIKey: DZBWRAJTTZVYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.75983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.297907
• LogD (pH = 7.4): -3.3040102
• Log P: -0.7283281
• 摩尔折射率: 112.1476 cm^3
• 极化性: 42.647984 Å^3
• 极化表面积: 87.39 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: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.96
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6