4-(1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 348789
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C(=O)(C1CN(C2CCN(Cc3cn(nc3)CC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H35N5O2/c1-2-26-16-18(14-22-26)15-23-8-5-20(6-9-23)25-7-3-4-19(17-25)21(27)24-10-12-28-13-11-24/h14,16,19-20H,2-13,15,17H2,1H3
• InChIKey: HAIVCJPBWKENCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 摩尔折射率: 122.6218 cm^3
• 极化性: 42.971737 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0414395
• LogD (pH = 7.4): -2.2552004
• Log P: 0.3770439

Provided by Chembridge

• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.74