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

• ChemBase编号: 482957
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(C#N)ccc2)CCC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H22N4O/c21-12-16-3-1-4-17(11-16)20(25)24-9-2-5-18(14-24)19-22-8-10-23(19)13-15-6-7-15/h1,3-4,8,10-11,15,18H,2,5-7,9,13-14H2
• InChIKey: IHQVWUNOBJWQFT-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}benzonitrile
• IUPAC传统名: 3-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• 别名: 3-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8951548
• LogD (pH = 7.4): 2.5330088
• Log P: 2.5617921
• 摩尔折射率: 96.5278 cm^3
• 极化性: 36.432106 Å^3
• 极化表面积: 61.92 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: 0
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4