(3-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 822435
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N1(Cc2cnccc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C18H22N2O/c21-14-17-4-1-3-15(10-17)9-16-6-8-20(12-16)13-18-5-2-7-19-11-18/h1-5,7,10-11,16,21H,6,8-9,12-14H2
• InChIKey: LOPIGOYPJRIOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (3-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.043491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99329376
• LogD (pH = 7.4): 0.52160704
• Log P: 2.2787633
• 摩尔折射率: 85.9683 cm^3
• 极化性: 33.27053 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 1.54
• LOG S: -0.27
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5