4-methyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 357433
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2c(ccnc2)C)CCC1
• Canonical SMILES: O=C(c1cnccc1C)NCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H25N5O/c1-13-5-6-19-9-16(13)18(24)20-8-15-4-3-7-23(10-15)11-17-14(2)21-12-22-17/h5-6,9,12,15H,3-4,7-8,10-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: PGXHHNCXOSEHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 4-methyl-N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 4-methyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.806229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1060781
• LogD (pH = 7.4): -0.21180998
• Log P: 0.52964914
• 摩尔折射率: 95.1241 cm^3
• 极化性: 35.888344 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.8
• LOG S: -2.27
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5