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

• ChemBase编号: 531004
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: CN(c1ccccc1C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C23H27N5O/c1-26(2)21-10-4-3-9-20(21)23(29)28-13-6-8-19(17-28)22-25-12-14-27(22)16-18-7-5-11-24-15-18/h3-5,7,9-12,14-15,19H,6,8,13,16-17H2,1-2H3
• InChIKey: NSVLJBVTSAYCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}aniline
• IUPAC传统名: N,N-dimethyl-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}aniline
• 别名: N,N-dimethyl-2-({3-[1-(pyridin-3-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): 1.7248085
• LogD (pH = 7.4): 2.5107288
• Log P: 2.5399632
• 摩尔折射率: 115.7485 cm^3
• 极化性: 43.32562 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: 0.83
• LOG S: -1.45
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5