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

• ChemBase编号: 755664
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CCC(=O)N3CCOCC3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H34N4O2/c1-19-15-20(2)28(25-19)23-7-3-5-22(16-23)18-26-10-4-6-21(17-26)8-9-24(29)27-11-13-30-14-12-27/h3,5,7,15-16,21H,4,6,8-14,17-18H2,1-2H3
• InChIKey: FBPKYUSUQRINTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68295234
• LogD (pH = 7.4): 0.89332485
• Log P: 2.5375361
• 摩尔折射率: 120.8747 cm^3
• 极化性: 46.839775 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.63
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6