2-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-4-methoxy-3,5-dimethylpyridine

• ChemBase编号: 850620
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(ncc(c1OC)C)CN1C(CCn2cncc2)CCCC1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C19H28N4O/c1-15-12-21-18(16(2)19(15)24-3)13-23-9-5-4-6-17(23)7-10-22-11-8-20-14-22/h8,11-12,14,17H,4-7,9-10,13H2,1-3H3
• InChIKey: UKLMPUCBRCLRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-4-methoxy-3,5-dimethylpyridine
• IUPAC传统名: 2-({2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-4-methoxy-3,5-dimethylpyridine
• 别名: 2-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-4-methoxy-3,5-dimethylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14260253
• LogD (pH = 7.4): 1.7145728
• Log P: 2.5246334
• 摩尔折射率: 97.0853 cm^3
• 极化性: 37.333527 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.53
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6