3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]propanamide

• ChemBase编号: 519998
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: c1(nnc(o1)CCC(=O)N(CC1N(C)CCCC1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CN1CCCCC1CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H31ClN4O2/c1-27-15-4-3-6-19(27)16-28(2)21(29)12-11-20-25-26-22(30-20)23(13-5-14-23)17-7-9-18(24)10-8-17/h7-10,19H,3-6,11-16H2,1-2H3
• InChIKey: BULBOBKHERWKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16564803
• LogD (pH = 7.4): 1.8987905
• Log P: 3.113093
• 摩尔折射率: 130.1006 cm^3
• 极化性: 45.72285 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.63
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7