2-(4-methyl-1,4-diazepan-1-yl)-2-[6-(piperidin-1-yl)pyridin-3-yl]acetic acid

• ChemBase编号: 323820
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(ncc(C(N2CCN(CCC2)C)C(=O)O)cc1)N1CCCCC1
• Canonical SMILES: CN1CCCN(CC1)C(c1ccc(nc1)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C18H28N4O2/c1-20-8-5-11-22(13-12-20)17(18(23)24)15-6-7-16(19-14-15)21-9-3-2-4-10-21/h6-7,14,17H,2-5,8-13H2,1H3,(H,23,24)
• InChIKey: SOOGEZDSVNUDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-2-[6-(piperidin-1-yl)pyridin-3-yl]acetic acid
• IUPAC传统名: (4-methyl-1,4-diazepan-1-yl)[6-(piperidin-1-yl)pyridin-3-yl]acetic acid
• 别名: (4-methyl-1,4-diazepan-1-yl)(6-piperidin-1-ylpyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.198761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.082933
• LogD (pH = 7.4): -0.8898242
• Log P: -0.8916434
• 摩尔折射率: 96.0733 cm^3
• 极化性: 36.611042 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.01
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4