2-[4-(cyclopropylmethoxy)phenyl]-2-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 591643
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(C(=O)O)c2ccc(OCC3CC3)cc2)CCC(Cn2cncc2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)OCC1CC1)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C21H27N3O3/c25-21(26)20(18-3-5-19(6-4-18)27-14-17-1-2-17)24-10-7-16(8-11-24)13-23-12-9-22-15-23/h3-6,9,12,15-17,20H,1-2,7-8,10-11,13-14H2,(H,25,26)
• InChIKey: QTVDQIXBCAQRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethoxy)phenyl]-2-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(cyclopropylmethoxy)phenyl][4-(imidazol-1-ylmethyl)piperidin-1-yl]acetic acid
• 别名: [4-(cyclopropylmethoxy)phenyl][4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1511497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6459155
• LogD (pH = 7.4): -0.12625855
• Log P: -0.08449432
• 摩尔折射率: 103.0263 cm^3
• 极化性: 40.0095 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.32
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8