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

• ChemBase编号: 343822
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2ccncc2)CCC1
• Canonical SMILES: O=C(c1ccncc1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H22N4O/c23-18(15-5-7-19-8-6-15)22-10-1-2-16(13-22)17-20-9-11-21(17)12-14-3-4-14/h5-9,11,14,16H,1-4,10,12-13H2
• InChIKey: FCUZKTFATGUXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 4-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 4-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8185224
• LogD (pH = 7.4): 1.459204
• Log P: 1.4880235
• 摩尔折射率: 88.6493 cm^3
• 极化性: 33.7067 Å^3
• 极化表面积: 51.02 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: 0.26
• LOG S: -3.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4