2-(prop-2-en-1-yl)-4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)phenol

• ChemBase编号: 630137
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: N1(CC(c2cc(ncc2)c2ccncc2)CC1)Cc1cc(c(cc1)O)CC=C
• Canonical SMILES: C=CCc1cc(ccc1O)CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C24H25N3O/c1-2-3-21-14-18(4-5-24(21)28)16-27-13-9-22(17-27)20-8-12-26-23(15-20)19-6-10-25-11-7-19/h2,4-8,10-12,14-15,22,28H,1,3,9,13,16-17H2
• InChIKey: MHVRPFUBGUWRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(prop-2-en-1-yl)-4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)phenol
• IUPAC传统名: 2-(prop-2-en-1-yl)-4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)phenol
• 别名: 2-allyl-4-{[3-(2,4'-bipyridin-4-yl)pyrrolidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.965921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84868824
• LogD (pH = 7.4): 2.3229504
• Log P: 3.5576327
• 摩尔折射率: 113.4269 cm^3
• 极化性: 44.975685 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.51
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6