4-[5-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyrimidin-2-yl]morpholine

• ChemBase编号: 648241
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(ncc(CN2CC(Cn3c(ncc3)C)CCC2)cn1)N1CCOCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H28N6O/c1-16-20-4-6-25(16)15-17-3-2-5-23(13-17)14-18-11-21-19(22-12-18)24-7-9-26-10-8-24/h4,6,11-12,17H,2-3,5,7-10,13-15H2,1H3
• InChIKey: GJIRIMXPSDIWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[5-({3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)pyrimidin-2-yl]morpholine
• 别名: 4-[5-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}methyl)-2-pyrimidinyl]morpholine

理论计算性质

JChem

• 摩尔折射率: 103.2465 cm^3
• 极化性: 38.789433 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2097075
• LogD (pH = 7.4): 0.10873575
• Log P: 1.0997723

Provided by Chembridge

• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.17