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

• ChemBase编号: 734099
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)c1c(nccc1)O
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccnc1O)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)11-12-22-10-8-19-16(22)14-5-4-9-23(13-14)18(25)15-6-3-7-20-17(15)24/h3,6-8,10,14H,4-5,9,11-13H2,1-2H3,(H,20,24)
• InChIKey: DMRYIOFARAIIMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0503845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8164142
• LogD (pH = 7.4): 0.13957638
• Log P: 1.3708471
• 摩尔折射率: 97.0208 cm^3
• 极化性: 36.58467 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: -1.02
• LOG S: -2.14
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5