N-[(1-benzylpiperidin-3-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 618783
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(ncc(C(=O)NCC2CN(Cc3ccccc3)CCC2)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H25N5O/c29-23(21-14-25-22(26-15-21)20-9-4-10-24-13-20)27-12-19-8-5-11-28(17-19)16-18-6-2-1-3-7-18/h1-4,6-7,9-10,13-15,19H,5,8,11-12,16-17H2,(H,27,29)
• InChIKey: AYWCGSXRTILTAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-3-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-3-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-benzyl-3-piperidinyl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.095455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81507784
• LogD (pH = 7.4): 0.8781669
• Log P: 2.411161
• 摩尔折射率: 124.7345 cm^3
• 极化性: 44.050667 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.85
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6