N-[2-(dimethylamino)ethyl]-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-N-methylpiperidin-3-amine

• ChemBase编号: 474726
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CC(N(CCN(C)C)C)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1ccc(o1)Cn1cncc1)C)C
• InChI: InChI=1S/C19H29N5O2/c1-21(2)11-12-22(3)16-5-4-9-24(13-16)19(25)18-7-6-17(26-18)14-23-10-8-20-15-23/h6-8,10,15-16H,4-5,9,11-14H2,1-3H3
• InChIKey: YAUWNCJTMBDESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-N-methylpiperidin-3-amine
• 别名: N-{1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4789507
• LogD (pH = 7.4): -1.3852662
• Log P: 0.58401877
• 摩尔折射率: 102.9117 cm^3
• 极化性: 38.949265 Å^3
• 极化表面积: 57.75 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: 0.1
• LOG S: -3.22
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 7