[4-({1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 610664
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C19H23N3O2/c1-20-18-11-17(6-8-21-18)19(24)22-9-7-16(12-22)10-14-2-4-15(13-23)5-3-14/h2-6,8,11,16,23H,7,9-10,12-13H2,1H3,(H,20,21)
• InChIKey: WUFGBSMZRSMZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[2-(methylamino)isonicotinoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6134284
• LogD (pH = 7.4): 1.7013409
• Log P: 1.7025946
• 摩尔折射率: 96.8047 cm^3
• 极化性: 35.770317 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.56
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5