N-({6-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 482768
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(c2ncc(CNC(=O)C)cc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(cn1)CNC(=O)C)CC=C(C)C
• InChI: InChI=1S/C19H29N3O2/c1-15(2)7-9-19(14-23)8-4-10-22(13-19)18-6-5-17(12-21-18)11-20-16(3)24/h5-7,12,23H,4,8-11,13-14H2,1-3H3,(H,20,24)
• InChIKey: XZFRXGISBVRDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.911435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2802869
• LogD (pH = 7.4): 1.9095047
• Log P: 1.9304041
• 摩尔折射率: 98.5484 cm^3
• 极化性: 37.203236 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: 1.54
• LOG S: -2.93
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6