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

• ChemBase编号: 660837
• 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)Cc1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H27N5O/c1-26(2)21-5-3-4-20(16-21)23(29)27-13-8-19(9-14-27)22-25-12-15-28(22)17-18-6-10-24-11-7-18/h3-7,10-12,15-16,19H,8-9,13-14,17H2,1-2H3
• InChIKey: DNCCOPZIJFPPNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 43.32293 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4470748
• LogD (pH = 7.4): 2.3506758
• Log P: 2.3840559
• 摩尔折射率: 115.9025 cm^3

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.65