2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 711671
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(N2CCN(C3CCN(CC3)C)CC2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(c1cccc2c1OCC2)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-21-8-5-16(6-9-21)22-10-12-23(13-11-22)18(20(24)25)17-4-2-3-15-7-14-26-19(15)17/h2-4,16,18H,5-14H2,1H3,(H,24,25)
• InChIKey: VGNQANVOJZONJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-yl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1-benzofuran-7-yl[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
• 别名: 2,3-dihydro-1-benzofuran-7-yl[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.31922188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8952403
• LogD (pH = 7.4): -2.1271558
• Log P: -1.5693188
• 摩尔折射率: 101.7046 cm^3
• 极化性: 39.607124 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.28
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4