N-methyl-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 640499
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(onc1C)CN1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C20H29N5O2/c1-16-22-19(27-23-16)15-25-12-5-6-17(14-25)8-9-20(26)24(2)13-10-18-7-3-4-11-21-18/h3-4,7,11,17H,5-6,8-10,12-15H2,1-2H3
• InChIKey: UYHYPCDEGZCZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.025445823
• LogD (pH = 7.4): 1.4939181
• Log P: 1.6679476
• 摩尔折射率: 104.8977 cm^3
• 极化性: 40.0063 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.36
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 8