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

• ChemBase编号: 628415
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CC(c3n(CC4CC4)ccn3)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H26N4O/c1-24-15-19(18-6-2-3-7-20(18)24)22(27)26-11-4-5-17(14-26)21-23-10-12-25(21)13-16-8-9-16/h2-3,6-7,10,12,15-17H,4-5,8-9,11,13-14H2,1H3
• InChIKey: OCLILUFCWJFDPN-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-methyl-1H-indole
• IUPAC传统名: 3-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1-methylindole
• 别名: 3-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3614967
• LogD (pH = 7.4): 2.9993505
• Log P: 3.0281339
• 摩尔折射率: 106.7894 cm^3
• 极化性: 41.58525 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.42
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4