1-[4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 620686
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)cc(sc1)C(=O)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C20H28N4O2S/c1-15(25)18-13-17(14-27-18)20(26)24-10-5-16(6-11-24)19-21-7-12-23(19)9-4-8-22(2)3/h7,12-14,16H,4-6,8-11H2,1-3H3
• InChIKey: XZWPMWIVTYNMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)thiophen-2-yl]ethanone
• 别名: 1-{4-[(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.763562
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.778636
• LogD (pH = 7.4): -0.95324486
• Log P: 1.3183444
• 摩尔折射率: 109.1954 cm^3
• 极化性: 41.133987 Å^3
• 极化表面积: 58.44 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: 0.7
• LOG S: -2.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7