5-benzyl-4-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-3-yl)-2-methylpyrimidine

• ChemBase编号: 397254
• 分子式: C30H33N5O
• 平均质量: 479.61592
• 单一同位素质量: 479.2685107
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(c3c(cnc(n3)C)Cc3ccccc3)CCC2)cc1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C)Cc1ccccc1
• InChI: InChI=1S/C30H33N5O/c1-21-16-22(2)35(33-21)19-25-11-13-26(14-12-25)30(36)34-15-7-10-27(20-34)29-28(18-31-23(3)32-29)17-24-8-5-4-6-9-24/h4-6,8-9,11-14,16,18,27H,7,10,15,17,19-20H2,1-3H3
• InChIKey: LEDVNRHKSPOOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-4-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-3-yl)-2-methylpyrimidine
• IUPAC传统名: 5-benzyl-4-(1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperidin-3-yl)-2-methylpyrimidine
• 别名: 5-benzyl-4-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-piperidinyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8683915
• LogD (pH = 7.4): 4.8712597
• Log P: 4.871296
• 摩尔折射率: 155.4466 cm^3
• 极化性: 54.257767 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -7.79
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6