N,N-dimethyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}aniline

• ChemBase编号: 822408
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2ccc(N(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C23H27N5O/c1-26(2)21-10-8-18(9-11-21)23(29)28-14-5-6-19(16-28)22-25-13-15-27(22)17-20-7-3-4-12-24-20/h3-4,7-13,15,19H,5-6,14,16-17H2,1-2H3
• InChIKey: VCYJRJSBYRUPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}aniline
• IUPAC传统名: N,N-dimethyl-4-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}aniline
• 别名: N,N-dimethyl-4-({3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8772931
• LogD (pH = 7.4): 2.5940478
• Log P: 2.6214352
• 摩尔折射率: 115.2263 cm^3
• 极化性: 43.32453 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.88
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5