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

• ChemBase编号: 597125
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(N(C)C)ccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C23H27N5O/c1-26(2)21-7-3-6-20(15-21)23(29)27-12-8-19(9-13-27)22-25-11-14-28(22)17-18-5-4-10-24-16-18/h3-7,10-11,14-16,19H,8-9,12-13,17H2,1-2H3
• InChIKey: UBNSLERDCAXSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}aniline
• IUPAC传统名: N,N-dimethyl-3-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}aniline
• 别名: N,N-dimethyl-3-({4-[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): 1.5479896
• LogD (pH = 7.4): 2.35313
• Log P: 2.3840559
• 摩尔折射率: 115.9025 cm^3
• 极化性: 43.324566 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: 1.07
• LOG S: -1.65
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5