2-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridin-3-ol

• ChemBase编号: 510295
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)c1ncccc1O
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1ncccc1O)C
• InChI: InChI=1S/C20H25N3O2/c1-22(2)14-15-8-10-16(11-9-15)17-6-3-4-13-23(17)20(25)19-18(24)7-5-12-21-19/h5,7-12,17,24H,3-4,6,13-14H2,1-2H3
• InChIKey: YOEHOFQNIGAAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridin-3-ol
• IUPAC传统名: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridin-3-ol
• 别名: 2-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.4992037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66809076
• LogD (pH = 7.4): 2.242516
• Log P: 2.4497523
• 摩尔折射率: 99.3493 cm^3
• 极化性: 37.991932 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.84
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4