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

• ChemBase编号: 435973
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-21(26-11-13-28-14-12-26)9-8-18-5-4-10-25(16-18)17-20-15-23-24-22(20)19-6-2-1-3-7-19/h1-3,6-7,15,18H,4-5,8-14,16-17H2,(H,23,24)
• InChIKey: ZMHFEWRDWBMADN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73060143
• LogD (pH = 7.4): 0.87395
• Log P: 2.458046
• 摩尔折射率: 111.2234 cm^3
• 极化性: 44.000107 Å^3
• 极化表面积: 61.46 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: 2.08
• LOG S: -2.75
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6