N-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 498572
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(cncc1)c1ccc(CN(C2CCN(CC2)C)Cc2ccncc2)cc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccncc1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H27N5/c1-25-13-8-22(9-14-25)27(17-20-6-10-23-11-7-20)16-19-2-4-21(5-3-19)26-15-12-24-18-26/h2-7,10-12,15,18,22H,8-9,13-14,16-17H2,1H3
• InChIKey: ZRUSUFZZGOBVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{[4-(imidazol-1-yl)phenyl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: N-[4-(1H-imidazol-1-yl)benzyl]-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0746162
• LogD (pH = 7.4): -0.05986276
• Log P: 2.2114139
• 摩尔折射率: 120.4559 cm^3
• 极化性: 43.215973 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -1.84
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6