N-[3-(3-methylphenyl)phenyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 586396
• 分子式: C28H29N5O
• 平均质量: 451.56276
• 单一同位素质量: 451.23721057
• SMILES: n1(c(CN2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccn1c1ncccn1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C28H29N5O/c1-21-7-2-8-22(17-21)23-9-3-11-25(18-23)31-27(34)24-10-4-15-32(19-24)20-26-12-5-16-33(26)28-29-13-6-14-30-28/h2-3,5-9,11-14,16-18,24H,4,10,15,19-20H2,1H3,(H,31,34)
• InChIKey: CEOUNPQDYWGFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.572002
• LogD (pH = 7.4): 4.3354955
• Log P: 5.375405
• 摩尔折射率: 147.5235 cm^3
• 极化性: 53.0978 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6