5-(2-chlorophenyl)-4-{1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 329435
• 分子式: C28H31ClN4O
• 平均质量: 475.02494
• 单一同位素质量: 474.21863931
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)CC(c2c(c3c(Cl)cccc3)cncn2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCCC(C1)c1ncncc1c1ccccc1Cl
• InChI: InChI=1S/C28H31ClN4O/c29-26-9-3-2-8-24(26)25-17-30-20-31-27(25)23-7-6-16-33(19-23)28(34)22-12-10-21(11-13-22)18-32-14-4-1-5-15-32/h2-3,8-13,17,20,23H,1,4-7,14-16,18-19H2
• InChIKey: LPGINVQDMPBVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-4-{1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 5-(2-chlorophenyl)-4-{1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidine
• 别名: 5-(2-chlorophenyl)-4-{1-[4-(1-piperidinylmethyl)benzoyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7756393
• LogD (pH = 7.4): 3.3940723
• Log P: 4.9477406
• 摩尔折射率: 138.4535 cm^3
• 极化性: 54.12775 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5