4-(1-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 602921
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C(=O)(C1CN(C2CCN(Cc3[nH]nc(c3)CC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H35N5O2/c1-2-18-14-19(23-22-18)16-24-8-5-20(6-9-24)26-7-3-4-17(15-26)21(27)25-10-12-28-13-11-25/h14,17,20H,2-13,15-16H2,1H3,(H,22,23)
• InChIKey: URBMVOFSBWGAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(5-ethyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 14.546781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4083455
• LogD (pH = 7.4): -2.0115547
• Log P: 0.648467
• 摩尔折射率: 111.7531 cm^3
• 极化性: 42.972725 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.26
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5