1-(oxan-4-ylmethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 788475
• 分子式: C15H25NO3
• 平均质量: 267.3639
• 单一同位素质量: 267.18344367
• SMILES: C1(C(=O)O)(CN(CC2CCOCC2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)CC1CCOCC1)C(=O)O
• InChI: InChI=1S/C15H25NO3/c1-2-6-15(14(17)18)7-3-8-16(12-15)11-13-4-9-19-10-5-13/h2,13H,1,3-12H2,(H,17,18)
• InChIKey: NPGHGZQBFLNHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(oxan-4-ylmethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7969797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7557316
• LogD (pH = 7.4): -0.7488427
• Log P: -0.74892664
• 摩尔折射率: 75.2566 cm^3
• 极化性: 29.390657 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.98
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5