2-(3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxymethyl)pyridine

• ChemBase编号: 460392
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1cn(cc1)CC1CN(Cc2cc(OCc3ncccc3)ccc2)CCC1
• Canonical SMILES: C1CN(CC(C1)Cn1cncc1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-2-9-24-21(7-1)17-27-22-8-3-5-19(13-22)14-25-11-4-6-20(15-25)16-26-12-10-23-18-26/h1-3,5,7-10,12-13,18,20H,4,6,11,14-17H2
• InChIKey: IDVBGUKGIHSSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(3-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxymethyl)pyridine
• 别名: 2-[(3-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]methyl}phenoxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70102257
• LogD (pH = 7.4): 1.1866397
• Log P: 2.7624898
• 摩尔折射率: 107.0891 cm^3
• 极化性: 41.562946 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -1.35
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7