1-[5-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 663726
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-14(24)16-4-5-17(26-16)19(25)23-9-6-15(7-10-23)18-20-8-11-22(18)13-12-21(2)3/h4-5,8,11,15H,6-7,9-10,12-13H2,1-3H3
• InChIKey: OQSIAWATWTVBSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[5-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)thiophen-2-yl]ethanone
• 别名: 1-{5-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.686908
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1053119
• LogD (pH = 7.4): -0.14037764
• Log P: 1.3908241
• 摩尔折射率: 104.1141 cm^3
• 极化性: 39.30307 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.51
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6