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

• ChemBase编号: 492090
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnc(o1)C)CN1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)Cc1nnc(o1)C
• InChI: InChI=1S/C20H29N5O2/c1-16-22-23-19(27-16)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: MTVHNVOPYQKQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(5-methyl-1,3,4-oxadiazol-2-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): -1.3463163
• LogD (pH = 7.4): 0.15127902
• Log P: 0.34224284
• 摩尔折射率: 105.0235 cm^3
• 极化性: 40.006706 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