2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)pyridin-3-ol

• ChemBase编号: 698872
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(c1ncccc1O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)11-12-22-10-8-20-17(22)14-5-4-9-23(13-14)18(25)16-15(24)6-3-7-19-16/h3,6-8,10,14,24H,4-5,9,11-13H2,1-2H3
• InChIKey: JVWHTYYTCYEDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)pyridin-3-ol
• IUPAC传统名: 2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)pyridin-3-ol
• 别名: 2-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.523037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5627519
• LogD (pH = 7.4): 0.3221262
• Log P: 0.5403024
• 摩尔折射率: 96.3353 cm^3
• 极化性: 36.58678 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5