(3-{2-[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 695836
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cnc(cc1C)C)C
• InChI: InChI=1S/C21H31N5O/c1-16-13-17(2)23-14-19(16)21(27)26-10-5-7-18(15-26)20-22-8-12-25(20)11-6-9-24(3)4/h8,12-14,18H,5-7,9-11,15H2,1-4H3
• InChIKey: TYTXSVSKHAYWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(4,6-dimethyl-3-pyridinyl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8765938
• LogD (pH = 7.4): -0.8427768
• Log P: 1.430842
• 摩尔折射率: 109.2245 cm^3
• 极化性: 41.331207 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: 0.75
• LOG S: -2.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6