1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 469915
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)CCOC)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C27H32N4O2/c1-20-6-3-7-22(14-20)23-8-4-10-25(15-23)30-27(32)24-9-5-12-31(19-24)18-21-16-28-26(29-17-21)11-13-33-2/h3-4,6-8,10,14-17,24H,5,9,11-13,18-19H2,1-2H3,(H,30,32)
• InChIKey: WQHCFAGHENURJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9025475
• LogD (pH = 7.4): 3.66457
• Log P: 4.298773
• 摩尔折射率: 133.7248 cm^3
• 极化性: 51.8955 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.71
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7