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

• ChemBase编号: 829846
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCN(C)C)CC1)C(N1CCOCC1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)C(N1CCOCC1)C)C
• InChI: InChI=1S/C20H35N5O2/c1-17(23-13-15-27-16-14-23)20(26)25-10-5-18(6-11-25)19-21-7-12-24(19)9-4-8-22(2)3/h7,12,17-18H,4-6,8-11,13-16H2,1-3H3
• InChIKey: FGKWMSDHIIKVIN-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-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(morpholin-4-yl)propan-1-one
• 别名: N,N-dimethyl-3-{2-[1-(2-morpholin-4-ylpropanoyl)piperidin-4-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5114837
• LogD (pH = 7.4): -2.0547533
• Log P: 0.2354033
• 摩尔折射率: 108.2296 cm^3
• 极化性: 41.86597 Å^3
• 极化表面积: 53.84 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: 0.52
• LOG S: -2.4
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7