2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5-methoxy-1H-indole

• ChemBase编号: 536710
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H26N4O2/c1-28-18-4-5-19-17(12-18)13-20(24-19)22(27)25-9-6-16(7-10-25)21-23-8-11-26(21)14-15-2-3-15/h4-5,8,11-13,15-16,24H,2-3,6-7,9-10,14H2,1H3
• InChIKey: DAITWNDCLUOFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5-methoxy-1H-indole
• IUPAC传统名: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-5-methoxy-1H-indole
• 别名: 2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-5-methoxy-1H-indole

理论计算性质

JChem

• Acid pKa: 12.657443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7305282
• LogD (pH = 7.4): 2.3803606
• Log P: 2.4108803
• 摩尔折射率: 108.3874 cm^3
• 极化性: 42.32993 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: 0.95
• LOG S: -2.77
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5