4-(1-{1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 468608
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCn2nc(cc2)C)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)CCn1ccc(n1)C
• InChI: InChI=1S/C21H35N5O2/c1-18-4-10-26(22-18)12-11-23-8-5-20(6-9-23)25-7-2-3-19(17-25)21(27)24-13-15-28-16-14-24/h4,10,19-20H,2-3,5-9,11-17H2,1H3
• InChIKey: GHWYWJSNIDMJKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.6506705
• LogD (pH = 7.4): -2.5229075
• Log P: 0.22885387
• 摩尔折射率: 121.9411 cm^3
• 极化性: 42.896255 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.43
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5