5-chloro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3-methyl-1H-indole

• ChemBase编号: 848837
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C21H25ClN4O2/c1-14-17-12-16(22)5-6-18(17)24-19(14)21(27)26-8-3-4-15(13-26)20-23-7-9-25(20)10-11-28-2/h5-7,9,12,15,24H,3-4,8,10-11,13H2,1-2H3
• InChIKey: AKRVFIWXLHMBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3-methyl-1H-indole
• IUPAC传统名: 5-chloro-2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-3-methyl-1H-indole
• 别名: 5-chloro-2-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 13.403173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3557699
• LogD (pH = 7.4): 2.9865513
• Log P: 3.0143723
• 摩尔折射率: 110.7177 cm^3
• 极化性: 43.022163 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.35
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5