6-[methyl(1-methylpiperidin-4-yl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 508025
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(C2CCN(CC2)C)C)cc1
• Canonical SMILES: CN1CCC(CC1)N(c1ccc(cn1)C(=O)NCCC1CCCCN1C)C
• InChI: InChI=1S/C21H35N5O/c1-24-14-10-19(11-15-24)26(3)20-8-7-17(16-23-20)21(27)22-12-9-18-6-4-5-13-25(18)2/h7-8,16,18-19H,4-6,9-15H2,1-3H3,(H,22,27)
• InChIKey: AYERRUXEDZFQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(1-methylpiperidin-4-yl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[methyl(1-methylpiperidin-4-yl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-[methyl(1-methyl-4-piperidinyl)amino]-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.72554
• LogD (pH = 7.4): -1.4531683
• Log P: 1.5479348
• 摩尔折射率: 112.7661 cm^3
• 极化性: 42.62163 Å^3
• 极化表面积: 51.71 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.24
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6