2-[1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]acetic acid

• ChemBase编号: 856134
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(CC(=O)O)CCCC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: OC(=O)CC1CCCCN1Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c24-21(25)16-19-8-2-5-12-23(19)17-18-7-6-9-20(15-18)26-14-13-22-10-3-1-4-11-22/h6-7,9,15,19H,1-5,8,10-14,16-17H2,(H,24,25)
• InChIKey: WPBPNLHVUOWGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]acetic acid
• IUPAC传统名: [1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]acetic acid
• 别名: {1-[3-(2-piperidin-1-ylethoxy)benzyl]piperidin-2-yl}acetic acid

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.5152764
• LogD (pH = 7.4): -0.81086683
• Log P: 0.26994753
• 摩尔折射率: 103.8212 cm^3
• 极化性: 40.729572 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.313932
• 质子受体: 5