4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 713821
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(C(=O)O)cc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H33N3O3/c27-22(25-11-1-2-12-25)20-4-3-13-26(17-20)21-9-14-24(15-10-21)16-18-5-7-19(8-6-18)23(28)29/h5-8,20-21H,1-4,9-17H2,(H,28,29)
• InChIKey: YJTZDSKALHYHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzoic acid
• 别名: 4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.634533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.509137
• LogD (pH = 7.4): -1.0489281
• Log P: -0.88771755
• 摩尔折射率: 114.6925 cm^3
• 极化性: 44.18852 Å^3
• 极化表面积: 64.09 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: 2.51
• LOG S: -4.26
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5