N-[1-(2-methyl-1H-imidazol-1-yl)propan-2-yl]-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 679099
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1(c(ncc1)C)CC(NC1CCN(Cc2cnccc2)CC1)C
• Canonical SMILES: CC(Cn1ccnc1C)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H27N5/c1-15(13-23-11-8-20-16(23)2)21-18-5-9-22(10-6-18)14-17-4-3-7-19-12-17/h3-4,7-8,11-12,15,18,21H,5-6,9-10,13-14H2,1-2H3
• InChIKey: KAKTWVMWOMGOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methyl-1H-imidazol-1-yl)propan-2-yl]-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[1-(2-methylimidazol-1-yl)propan-2-yl]-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-[1-methyl-2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(pyridin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5994253
• LogD (pH = 7.4): -2.1927083
• Log P: 0.78729504
• 摩尔折射率: 93.4002 cm^3
• 极化性: 36.42725 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 0.45
• LOG S: 0.44
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6