2-[5-chloro-2-(propan-2-yloxy)phenyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 354097
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: c1(C(N2CCN(CC3CC3)CC2)C(=O)O)c(OC(C)C)ccc(c1)Cl
• Canonical SMILES: CC(Oc1ccc(cc1C(C(=O)O)N1CCN(CC1)CC1CC1)Cl)C
• InChI: InChI=1S/C19H27ClN2O3/c1-13(2)25-17-6-5-15(20)11-16(17)18(19(23)24)22-9-7-21(8-10-22)12-14-3-4-14/h5-6,11,13-14,18H,3-4,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: OOIIKSHENCCPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-chloro-2-(propan-2-yloxy)phenyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (5-chloro-2-isopropoxyphenyl)[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid
• 别名: (5-chloro-2-isopropoxyphenyl)[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.003717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72382003
• LogD (pH = 7.4): 0.6952587
• Log P: 0.73038286
• 摩尔折射率: 98.8581 cm^3
• 极化性: 38.91648 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7