4-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 436670
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c(N2CCC(c3n(ccn3)CCN(C)C)CC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C19H26N6O/c1-23(2)12-13-25-11-8-21-18(25)15-5-9-24(10-6-15)17-4-7-22-19(26-3)16(17)14-20/h4,7-8,11,15H,5-6,9-10,12-13H2,1-3H3
• InChIKey: INRJZBKKTOOBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-methoxypyridine-3-carbonitrile
• 别名: 4-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-2-methoxynicotinonitrile

理论计算性质

Provided by Chembridge

• Log P: 1.93
• LOG S: -2.69
• 极化表面积: 70.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 102.9355 cm^3
• 极化性: 38.546505 Å^3
• 极化表面积: 70.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1108067
• LogD (pH = 7.4): 0.06977248
• Log P: 1.6731172