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

• ChemBase编号: 701931
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(Cc1nocc1)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H31N5O2/c1-25(17-20-8-14-29-24-20)22(28)19-3-2-11-27(16-19)21-6-12-26(13-7-21)15-18-4-9-23-10-5-18/h4-5,8-10,14,19,21H,2-3,6-7,11-13,15-17H2,1H3
• InChIKey: JPKODCTYIDSLBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.17

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.916568
• LogD (pH = 7.4): -1.9131008
• Log P: 0.7636943
• 摩尔折射率: 113.2708 cm^3
• 极化性: 43.587578 Å^3
• 极化表面积: 65.71 Å^2