N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 820673
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(=O)(c1ocnc1)N(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1cnco1)Cc1ccncc1
• InChI: InChI=1S/C22H31N5O2/c1-25-10-6-20(7-11-25)26-12-4-19(5-13-26)16-27(15-18-2-8-23-9-3-18)22(28)21-14-24-17-29-21/h2-3,8-9,14,17,19-20H,4-7,10-13,15-16H2,1H3
• InChIKey: SZMDNGFTUISVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.040222
• LogD (pH = 7.4): -2.605801
• Log P: 0.15414444
• 摩尔折射率: 113.6926 cm^3
• 极化性: 43.37971 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.18
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6