3-(1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 761968
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(ncc(CN2CCC(CCC(=O)NCC3OCCC3)CC2)cn1)c1cc(ccc1)C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C25H34N4O2/c1-19-4-2-5-22(14-19)25-27-15-21(16-28-25)18-29-11-9-20(10-12-29)7-8-24(30)26-17-23-6-3-13-31-23/h2,4-5,14-16,20,23H,3,6-13,17-18H2,1H3,(H,26,30)
• InChIKey: UMXSRAHVZCVFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(1-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.590461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31154227
• LogD (pH = 7.4): 2.0850618
• Log P: 3.2599912
• 摩尔折射率: 134.2489 cm^3
• 极化性: 48.333126 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: 2.91
• LOG S: -4.7
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8