2-(2-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}-4-(pyridin-3-yl)phenoxy)acetic acid

• ChemBase编号: 549269
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(CN(Cc2cc(ccc2OCC(=O)O)c2cnccc2)CC1)C)C(C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN(C(C1)C)C(C)C)c1cccnc1
• InChI: InChI=1S/C22H29N3O3/c1-16(2)25-10-9-24(13-17(25)3)14-20-11-18(19-5-4-8-23-12-19)6-7-21(20)28-15-22(26)27/h4-8,11-12,16-17H,9-10,13-15H2,1-3H3,(H,26,27)
• InChIKey: PQSOPBQAYDTREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}-4-(pyridin-3-yl)phenoxy)acetic acid
• IUPAC传统名: 2-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]-4-(pyridin-3-yl)phenoxyacetic acid
• 别名: {2-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]-4-pyridin-3-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4060953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08918697
• LogD (pH = 7.4): -0.04017008
• Log P: -0.034425177
• 摩尔折射率: 109.7641 cm^3
• 极化性: 44.149483 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.59
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7