5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 754371
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(C2CN(C(=O)CC2)Cc2ncccc2)onc1CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c1-24-10-7-15(8-11-24)12-18-22-20(27-23-18)16-5-6-19(26)25(13-16)14-17-4-2-3-9-21-17/h2-4,9,15-16H,5-8,10-14H2,1H3
• InChIKey: COYLFUNRKLULBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-{3-[(1-methyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7168977
• LogD (pH = 7.4): 0.010134893
• Log P: 1.4696965
• 摩尔折射率: 103.1719 cm^3
• 极化性: 39.28231 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: -0.99
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5