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

• ChemBase编号: 335486
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccncc3)CC2)c(N(C)C)cccc1
• Canonical SMILES: CN(c1ccccc1C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C23H27N5O/c1-26(2)21-6-4-3-5-20(21)23(29)27-14-9-19(10-15-27)22-25-13-16-28(22)17-18-7-11-24-12-8-18/h3-8,11-13,16,19H,9-10,14-15,17H2,1-2H3
• InChIKey: FEJXQWHYWWKUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}aniline
• IUPAC传统名: N,N-dimethyl-2-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}aniline
• 别名: N,N-dimethyl-2-({4-[1-(pyridin-4-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): 1.4540417
• LogD (pH = 7.4): 2.3507643
• Log P: 2.3840559
• 摩尔折射率: 115.9025 cm^3
• 极化性: 43.32408 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: 0.78
• LOG S: -1.41
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5