2-(2,6-dimethoxypyridin-3-yl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 576963
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCC(N2CCCC2)CC1)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(C(=O)O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C18H27N3O4/c1-24-15-6-5-14(17(19-15)25-2)16(18(22)23)21-11-7-13(8-12-21)20-9-3-4-10-20/h5-6,13,16H,3-4,7-12H2,1-2H3,(H,22,23)
• InChIKey: BIJRDKMWKYMKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)[4-(pyrrolidin-1-yl)piperidin-1-yl]acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.195898
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9855621
• LogD (pH = 7.4): -1.0793555
• Log P: -1.050217
• 摩尔折射率: 94.8192 cm^3
• 极化性: 36.856873 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.71
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6