2-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 415282
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1C(=O)O)CC1CC1
• InChI: InChI=1S/C18H25NO3/c20-13-18(10-14-6-7-14)8-3-9-19(12-18)11-15-4-1-2-5-16(15)17(21)22/h1-2,4-5,14,20H,3,6-13H2,(H,21,22)
• InChIKey: YXWSPZJRWZAPND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.199655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13469374
• LogD (pH = 7.4): -0.13781586
• Log P: -0.13359927
• 摩尔折射率: 86.5917 cm^3
• 极化性: 33.59224 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.68
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6