2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 514822
• 分子式: C12H21NO3
• 平均质量: 227.30004
• 单一同位素质量: 227.15214354
• SMILES: N1(CC(CC2CC2)(CO)CCC1)CC(=O)O
• Canonical SMILES: OCC1(CCCN(C1)CC(=O)O)CC1CC1
• InChI: InChI=1S/C12H21NO3/c14-9-12(6-10-2-3-10)4-1-5-13(8-12)7-11(15)16/h10,14H,1-9H2,(H,15,16)
• InChIKey: GDRRZCJPDOZLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: [3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]acetic acid
• 别名: [3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.8572785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0364156
• LogD (pH = 7.4): -2.0379953
• Log P: -2.0364053
• 摩尔折射率: 60.8075 cm^3
• 极化性: 24.053944 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.19
• LOG S: -3.94
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5