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

• ChemBase编号: 601070
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C20H32N4O2/c1-23-11-3-2-4-18(23)7-10-21-20(26)17-5-6-19(22-14-17)24-12-8-16(15-25)9-13-24/h5-6,14,16,18,25H,2-4,7-13,15H2,1H3,(H,21,26)
• InChIKey: TUJKCNWKBHGGQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.558265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.067327
• LogD (pH = 7.4): -0.49668953
• Log P: 1.299789
• 摩尔折射率: 105.8573 cm^3
• 极化性: 39.8738 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 2.36
• LOG S: -4.1
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6