4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-5-(4-methylphenyl)pyrimidine

• ChemBase编号: 597909
• 分子式: C27H29N5O
• 平均质量: 439.55206
• 单一同位素质量: 439.23721057
• SMILES: n1(ncc(c1)CN1CC(c2c(c3ccc(cc3)C)cncn2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC(C1)c1ncncc1c1ccc(cc1)C
• InChI: InChI=1S/C27H29N5O/c1-20-9-11-22(12-10-20)24-15-28-19-29-27(24)23-6-5-13-31(18-23)16-21-14-30-32(17-21)25-7-3-4-8-26(25)33-2/h3-4,7-12,14-15,17,19,23H,5-6,13,16,18H2,1-2H3
• InChIKey: RYWVEDVHBUWALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-5-(4-methylphenyl)pyrimidine
• IUPAC传统名: 4-(1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)-5-(4-methylphenyl)pyrimidine
• 别名: 4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)-5-(4-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7862308
• LogD (pH = 7.4): 3.5423157
• Log P: 4.636906
• 摩尔折射率: 132.501 cm^3
• 极化性: 52.2844 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.7
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5