1-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 398799
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: c1(c(cnc(n1)C)Cc1ccccc1)C1CCN(C(=O)CCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCC(CC1)c1nc(C)ncc1Cc1ccccc1
• InChI: InChI=1S/C27H31N3O2/c1-20-28-19-24(17-21-7-4-3-5-8-21)27(29-20)23-13-15-30(16-14-23)26(31)12-11-22-9-6-10-25(18-22)32-2/h3-10,18-19,23H,11-17H2,1-2H3
• InChIKey: NRICTPQMVQPGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• 别名: 5-benzyl-4-{1-[3-(3-methoxyphenyl)propanoyl]-4-piperidinyl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6000385
• LogD (pH = 7.4): 4.600177
• Log P: 4.6001787
• 摩尔折射率: 127.459 cm^3
• 极化性: 48.993404 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.76
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6