4-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)morpholine

• ChemBase编号: 460616
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N3CCOCC3)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H30N4O/c1-17-13-18(2)25(22-17)20-6-3-5-19(14-20)15-23-8-4-7-21(16-23)24-9-11-26-12-10-24/h3,5-6,13-14,21H,4,7-12,15-16H2,1-2H3
• InChIKey: RSSHGNWIDQMDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-3-yl)morpholine
• 别名: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66852444
• LogD (pH = 7.4): 0.9350823
• Log P: 2.5971012
• 摩尔折射率: 107.0084 cm^3
• 极化性: 41.651733 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.35
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4