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

• ChemBase编号: 451173
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCC2CCOCC2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCC1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c1-24-11-3-2-4-18(24)7-10-21-20(25)17-5-6-19(23-15-17)22-14-16-8-12-26-13-9-16/h5-6,15-16,18H,2-4,7-14H2,1H3,(H,21,25)(H,22,23)
• InChIKey: VPQIVBMHSLGCHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.641514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0973146
• LogD (pH = 7.4): -0.49051026
• Log P: 1.3076497
• 摩尔折射率: 106.3737 cm^3
• 极化性: 39.946632 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.82
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7