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

• ChemBase编号: 537477
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(C2CN(C(=O)c3nc(ccc3)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(n1)C)C
• InChI: InChI=1S/C20H29N5O/c1-16-7-4-9-18(22-16)20(26)25-12-5-8-17(15-25)19-21-10-14-24(19)13-6-11-23(2)3/h4,7,9-10,14,17H,5-6,8,11-13,15H2,1-3H3
• InChIKey: HFCMUPQWZSRBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(6-methylpyridin-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7800932
• LogD (pH = 7.4): -0.96657914
• Log P: 1.3032709
• 摩尔折射率: 103.8113 cm^3
• 极化性: 39.57239 Å^3
• 极化表面积: 54.26 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: 0.57
• LOG S: -2.28
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6