2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 676766
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)CC(=O)NCc1ncccc1
• Canonical SMILES: OCC1(CCCN(C1)CC(=O)NCc1ccccn1)CC=C(C)C
• InChI: InChI=1S/C19H29N3O2/c1-16(2)7-9-19(15-23)8-5-11-22(14-19)13-18(24)21-12-17-6-3-4-10-20-17/h3-4,6-7,10,23H,5,8-9,11-15H2,1-2H3,(H,21,24)
• InChIKey: PNLFTFMFUQBVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.967988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6801545
• LogD (pH = 7.4): 0.9121516
• Log P: 1.200873
• 摩尔折射率: 96.7131 cm^3
• 极化性: 37.592987 Å^3
• 极化表面积: 65.46 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: 1.83
• LOG S: -1.88
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7