2-(4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}phenyl)acetic acid

• ChemBase编号: 573993
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(CC(CC=C)(CO)CCC1)Cc1ccc(CC(=O)O)cc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C18H25NO3/c1-2-8-18(14-20)9-3-10-19(13-18)12-16-6-4-15(5-7-16)11-17(21)22/h2,4-7,20H,1,3,8-14H2,(H,21,22)
• InChIKey: NGNMLNQKYABRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}phenyl)acetic acid
• IUPAC传统名: (4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}phenyl)acetic acid
• 别名: (4-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]methyl}phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0253744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29089502
• LogD (pH = 7.4): -0.28541437
• Log P: -0.281858
• 摩尔折射率: 87.9408 cm^3
• 极化性: 34.10513 Å^3
• 极化表面积: 60.77 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: 2.06
• LOG S: -5.24
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7