[6-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridin-2-yl]methanol

• ChemBase编号: 842959
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2nc(CO)ccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H27N3O2/c1-23(2)14-16-9-11-17(12-10-16)20-8-3-4-13-24(20)21(26)19-7-5-6-18(15-25)22-19/h5-7,9-12,20,25H,3-4,8,13-15H2,1-2H3
• InChIKey: LPCPZXSHLJFNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridin-2-yl]methanol
• IUPAC传统名: [6-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)pyridin-2-yl]methanol
• 别名: {6-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-2-pyridinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.140266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8274102
• LogD (pH = 7.4): 0.8028542
• Log P: 2.3295414
• 摩尔折射率: 103.6621 cm^3
• 极化性: 39.8419 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.38
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5