{4-[(1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 474767
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1c(N(C)C)ccc(CN2CC(Cc3ccc(cc3)CO)CC2)c1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H27N3O/c1-22(2)20-8-7-19(12-21-20)14-23-10-9-18(13-23)11-16-3-5-17(15-24)6-4-16/h3-8,12,18,24H,9-11,13-15H2,1-2H3
• InChIKey: DDZBAYWZYGXVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: {4-[(1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3161994
• LogD (pH = 7.4): 1.2117695
• Log P: 2.9812646
• 摩尔折射率: 100.7104 cm^3
• 极化性: 38.086357 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.47
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6