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

• ChemBase编号: 653825
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1ccc(cn1)C(=O)NCC
• InChI: InChI=1S/C17H25N3O2/c1-3-8-17(13-21)9-5-10-20(12-17)15-7-6-14(11-19-15)16(22)18-4-2/h3,6-7,11,21H,1,4-5,8-10,12-13H2,2H3,(H,18,22)
• InChIKey: QGEVIKRCWXUKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: 6-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.484827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6984029
• LogD (pH = 7.4): 1.7856735
• Log P: 1.7869171
• 摩尔折射率: 89.3994 cm^3
• 极化性: 33.309044 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.17
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6