3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 344229
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCC(CC1)c1nccn1CC1CC1)c(n2C)C
• InChI: InChI=1S/C23H28N4O2/c1-15-21(19-13-18(28)5-6-20(19)25(15)2)23(29)26-10-7-17(8-11-26)22-24-9-12-27(22)14-16-3-4-16/h5-6,9,12-13,16-17,28H,3-4,7-8,10-11,14H2,1-2H3
• InChIKey: ZEOQRKDCHNLZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dimethyl-1H-indol-5-ol
• IUPAC传统名: 3-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,2-dimethylindol-5-ol
• 别名: 3-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1,2-dimethyl-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.49988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0878272
• LogD (pH = 7.4): 2.7342875
• Log P: 2.7682226
• 摩尔折射率: 114.074 cm^3
• 极化性: 43.939316 Å^3
• 极化表面积: 63.29 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.78
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 4