dimethyl(2-{2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 753020
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C2CN(C(=O)c3cnc(cc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(nc1)C)C
• InChI: InChI=1S/C19H27N5O/c1-15-6-7-16(13-21-15)19(25)24-9-4-5-17(14-24)18-20-8-10-23(18)12-11-22(2)3/h6-8,10,13,17H,4-5,9,11-12,14H2,1-3H3
• InChIKey: YHCLXKMVMJMXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6560216
• LogD (pH = 7.4): -0.67222244
• Log P: 0.8574609
• 摩尔折射率: 99.3179 cm^3
• 极化性: 37.725967 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.06
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5