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

• ChemBase编号: 540336
• 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)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCCC(C1)c1nccn1CC1CC1)c(n2C)C
• InChI: InChI=1S/C23H28N4O2/c1-15-21(19-12-18(28)7-8-20(19)25(15)2)23(29)27-10-3-4-17(14-27)22-24-9-11-26(22)13-16-5-6-16/h7-9,11-12,16-17,28H,3-6,10,13-14H2,1-2H3
• InChIKey: BZGYXNKZIGMGKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.499863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2574496
• LogD (pH = 7.4): 2.8919291
• Log P: 2.92413
• 摩尔折射率: 113.92 cm^3
• 极化性: 43.93922 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: 1.57
• LOG S: -2.82
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 4