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

• ChemBase编号: 703902
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(C2CN(C(=O)CCc3ccncc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)14-15-24-13-11-22-20(24)18-4-3-12-25(16-18)19(26)6-5-17-7-9-21-10-8-17/h7-11,13,18H,3-6,12,14-16H2,1-2H3
• InChIKey: JGDPGBKOYLIDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-(3-{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]-3-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

Provided by Chembridge

• LOG S: -1.18
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 0.8

JChem

• 摩尔折射率: 103.3788 cm^3
• 极化性: 39.8587 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4505246
• LogD (pH = 7.4): -0.3802255
• Log P: 1.1508248