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

• ChemBase编号: 543487
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCc2cnccc2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-25-12-3-2-6-18(25)9-11-22-20(26)17-7-8-19(24-15-17)23-14-16-5-4-10-21-13-16/h4-5,7-8,10,13,15,18H,2-3,6,9,11-12,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: VMLIOXRSRAGVBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.63353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0745924
• LogD (pH = 7.4): -0.4059941
• Log P: 1.3926636
• 摩尔折射率: 105.5359 cm^3
• 极化性: 39.465706 Å^3
• 极化表面积: 70.15 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: 2.39
• LOG S: -3.98
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7