1,3,7-trimethyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 565714
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C23H30N4O/c1-15(2)27-13-11-24-22(27)18-9-7-12-26(14-18)23(28)21-17(4)19-10-6-8-16(3)20(19)25(21)5/h6,8,10-11,13,15,18H,7,9,12,14H2,1-5H3
• InChIKey: CPEKURPTNGFBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 2-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1,3,7-trimethylindole
• 别名: 2-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1,3,7-trimethyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3127038
• LogD (pH = 7.4): 3.9403732
• Log P: 3.9677837
• 摩尔折射率: 113.9747 cm^3
• 极化性: 44.00703 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.99
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3