1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 579297
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)Cc2cnccc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)10-4-11-25-14-9-22-20(25)18-6-12-24(13-7-18)19(26)15-17-5-3-8-21-16-17/h3,5,8-9,14,16,18H,4,6-7,10-13,15H2,1-2H3
• InChIKey: YTYGYBOOCYUVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(pyridin-3-yl)ethanone
• 别名: N,N-dimethyl-3-{2-[1-(pyridin-3-ylacetyl)piperidin-4-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): -3.5677059
• LogD (pH = 7.4): -1.6624277
• Log P: 0.6103084
• 摩尔折射率: 103.7972 cm^3
• 极化性: 39.857895 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -0.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7