3-({1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 365435
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(Cc2nccc(c2)OC)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: COc1ccnc(c1)CN1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-24-18-5-7-20-17(11-18)13-21-8-6-15(12-21)9-14-3-2-4-16(10-14)19(22)23/h2-5,7,10-11,15H,6,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: SDJZDKLJVVSUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[(4-methoxy-2-pyridinyl)methyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0062275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07376092
• LogD (pH = 7.4): -0.14416447
• Log P: -0.068783976
• 摩尔折射率: 92.3496 cm^3
• 极化性: 35.628628 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6