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

• ChemBase编号: 456558
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C2CN(C(=O)c3cc(ncc3)OC)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)10-5-12-24-13-9-22-19(24)17-6-4-11-25(15-17)20(26)16-7-8-21-18(14-16)27-3/h7-9,13-14,17H,4-6,10-12,15H2,1-3H3
• InChIKey: ICUDOPDHTAAIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(2-methoxyisonicotinoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.860465
• LogD (pH = 7.4): -1.0470126
• Log P: 1.2228367
• 摩尔折射率: 106.3685 cm^3
• 极化性: 40.329983 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7