1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 756510
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cncc1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H28N4O/c1-15-4-5-16(2)22-21(15)19(17(3)24-22)12-20(27)26-9-6-18(7-10-26)13-25-11-8-23-14-25/h4-5,8,11,14,18,24H,6-7,9-10,12-13H2,1-3H3
• InChIKey: OHUFTJHLMBLNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl}-2,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4196308
• LogD (pH = 7.4): 2.8838358
• Log P: 2.952259
• 摩尔折射率: 109.4903 cm^3
• 极化性: 42.376015 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 3.08
• LOG S: -4.49
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4