1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one

• ChemBase编号: 619557
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H22N4O/c24-19(14-22-10-7-17-5-1-2-6-18(17)22)23-9-3-4-16(13-23)12-21-11-8-20-15-21/h1-2,5-8,10-11,15-16H,3-4,9,12-14H2
• InChIKey: VAJYCZAHHHMKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(indol-1-yl)ethanone
• 别名: 1-{2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2987335
• LogD (pH = 7.4): 1.7629446
• Log P: 1.8313227
• 摩尔折射率: 93.8331 cm^3
• 极化性: 37.16418 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.49
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4