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

• ChemBase编号: 692443
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(C(=O)O)c2cnc(N3CCCCC3)cc2)CCC(N2CCCC2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N1CCCCC1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H32N4O2/c26-21(27)20(25-14-8-18(9-15-25)23-10-4-5-11-23)17-6-7-19(22-16-17)24-12-2-1-3-13-24/h6-7,16,18,20H,1-5,8-15H2,(H,26,27)
• InChIKey: QKCOHNATUDAFDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3986894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.016212
• LogD (pH = 7.4): -0.53761446
• Log P: -0.3787762
• 摩尔折射率: 108.1499 cm^3
• 极化性: 41.40579 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -6.1
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5