3-[(1-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}piperidin-4-yl)methyl]benzoic acid

• ChemBase编号: 624717
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCN(C2CN(CC2)C)C)CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCC(CC1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C22H33N3O3/c1-23-10-8-20(16-23)24(2)11-9-21(26)25-12-6-17(7-13-25)14-18-4-3-5-19(15-18)22(27)28/h3-5,15,17,20H,6-14,16H2,1-2H3,(H,27,28)
• InChIKey: ZLQONXUNQVYQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}piperidin-4-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}piperidin-4-yl)methyl]benzoic acid
• 别名: 3-({1-[N-methyl-N-(1-methyl-3-pyrrolidinyl)-beta-alanyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.05364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1581389
• LogD (pH = 7.4): -0.85197216
• Log P: -0.85330665
• 摩尔折射率: 111.6162 cm^3
• 极化性: 43.001755 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.13
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7