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

• ChemBase编号: 776378
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CCc2ccncc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)15-16-25-14-11-22-20(25)18-7-12-24(13-8-18)19(26)4-3-17-5-9-21-10-6-17/h5-6,9-11,14,18H,3-4,7-8,12-13,15-16H2,1-2H3
• InChIKey: MYJYGWXULGDMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• 别名: N,N-dimethyl-2-(2-{1-[3-(4-pyridinyl)propanoyl]-4-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): -2.6177843
• LogD (pH = 7.4): -0.53802526
• Log P: 0.99491733
• 摩尔折射率: 103.5328 cm^3
• 极化性: 39.85879 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: 0.76
• LOG S: -1.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7