3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-methyl-1H-indole

• ChemBase编号: 830465
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H26N4O/c1-24-15-19(18-4-2-3-5-20(18)24)22(27)25-11-8-17(9-12-25)21-23-10-13-26(21)14-16-6-7-16/h2-5,10,13,15-17H,6-9,11-12,14H2,1H3
• InChIKey: BLZSGSDJPYLYNF-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-methyl-1H-indole
• IUPAC传统名: 3-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1-methylindole
• 别名: 3-({4-[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): 2.1918745
• LogD (pH = 7.4): 2.8417091
• Log P: 2.8722265
• 摩尔折射率: 106.9434 cm^3
• 极化性: 41.585346 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: 1.8
• LOG S: -3.38
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4