6-amino-N-({1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 761351
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(c(ccs1)C)CN1CC(CNC(=O)c2cnc(cc2)N)CCC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCC1CCCN(C1)Cc1sccc1C
• InChI: InChI=1S/C18H24N4OS/c1-13-6-8-24-16(13)12-22-7-2-3-14(11-22)9-21-18(23)15-4-5-17(19)20-10-15/h4-6,8,10,14H,2-3,7,9,11-12H2,1H3,(H2,19,20)(H,21,23)
• InChIKey: QKUZQWDCFQMHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-({1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-({1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 6-amino-N-({1-[(3-methyl-2-thienyl)methyl]piperidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.664818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1975647
• LogD (pH = 7.4): 0.44376373
• Log P: 2.2751608
• 摩尔折射率: 99.6041 cm^3
• 极化性: 37.09694 Å^3
• 极化表面积: 71.25 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.0
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5