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

• ChemBase编号: 336817
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1c(onc1C)CN1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)C)NCc1ccccn1
• InChI: InChI=1S/C21H30N6O2/c1-16-24-20(29-25-16)15-26-11-7-19(8-12-26)27-10-4-5-17(14-27)21(28)23-13-18-6-2-3-9-22-18/h2-3,6,9,17,19H,4-5,7-8,10-15H2,1H3,(H,23,28)
• InChIKey: BCEHMJGUAZMBAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0270836
• LogD (pH = 7.4): -1.7368866
• Log P: 0.73696566
• 摩尔折射率: 111.4996 cm^3
• 极化性: 42.6484 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: -2.27
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6