3-({1-[2-(piperidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 506512
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CN2CCCCC2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CN1CCCCC1
• InChI: InChI=1S/C19H26N2O3/c22-18(14-20-8-2-1-3-9-20)21-10-7-16(13-21)11-15-5-4-6-17(12-15)19(23)24/h4-6,12,16H,1-3,7-11,13-14H2,(H,23,24)
• InChIKey: SSRJIGMSSODFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(piperidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[2-(piperidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-{[1-(1-piperidinylacetyl)-3-pyrrolidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5500551
• LogD (pH = 7.4): -0.62895715
• Log P: -0.54443294
• 摩尔折射率: 93.7951 cm^3
• 极化性: 36.028316 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5