2-methyl-5-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 642765
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H23N5O/c1-16-4-5-18(13-24-16)21(27)26-11-2-3-19(15-26)20-23-10-12-25(20)14-17-6-8-22-9-7-17/h4-10,12-13,19H,2-3,11,14-15H2,1H3
• InChIKey: VBVNNTAERQOGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-5-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methyl-5-({3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40125918
• LogD (pH = 7.4): 1.313562
• Log P: 1.345617
• 摩尔折射率: 103.7545 cm^3
• 极化性: 39.368523 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.02
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4