3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propanoic acid

• ChemBase编号: 639591
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(CCC(=O)O)CCC2)CC1
• Canonical SMILES: OC(=O)CCN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H29N3O2/c1-16-5-2-3-7-18(16)22-13-11-21(12-14-22)17-6-4-9-20(15-17)10-8-19(23)24/h2-3,5,7,17H,4,6,8-15H2,1H3,(H,23,24)
• InChIKey: RNASQXCGHDBBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propanoic acid
• IUPAC传统名: 3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propanoic acid
• 别名: 3-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7840354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29781583
• LogD (pH = 7.4): -0.09381796
• Log P: -0.097605415
• 摩尔折射率: 97.5922 cm^3
• 极化性: 37.43737 Å^3
• 极化表面积: 47.02 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: 2.13
• LOG S: -5.51
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5