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

• ChemBase编号: 666458
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1noc(c1)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H33N5O2/c1-18-13-21(25-30-18)17-26(2)23(29)20-6-4-10-28(16-20)22-7-11-27(12-8-22)15-19-5-3-9-24-14-19/h3,5,9,13-14,20,22H,4,6-8,10-12,15-17H2,1-2H3
• InChIKey: UJWYIGXFPWSAPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.627916
• LogD (pH = 7.4): -1.6888888
• Log P: 0.96325564
• 摩尔折射率: 118.4205 cm^3
• 极化性: 45.351078 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: 0.53
• LOG S: -1.35
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6