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

• ChemBase编号: 585436
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(c([nH]nc1C)C)CN1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H35N5O2/c1-16-20(17(2)23-22-16)15-24-8-5-19(6-9-24)26-7-3-4-18(14-26)21(27)25-10-12-28-13-11-25/h18-19H,3-15H2,1-2H3,(H,22,23)
• InChIKey: OEPJFKWPSZGVIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.60133
• LogD (pH = 7.4): -2.4864545
• Log P: 0.22749136
• 摩尔折射率: 112.3984 cm^3
• 极化性: 42.89431 Å^3
• 极化表面积: 64.7 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: 1
• Log P: 1.36
• LOG S: -3.2
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4