4-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)-1,4-oxazepane

• ChemBase编号: 456004
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H29N5O2/c27-21(19-3-4-20(22-17-19)24-9-2-15-28-16-14-24)25-11-5-18(6-12-25)7-13-26-10-1-8-23-26/h1,3-4,8,10,17-18H,2,5-7,9,11-16H2
• InChIKey: HXNCHULRFYUDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)-1,4-oxazepane
• IUPAC传统名: 4-(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)-1,4-oxazepane
• 别名: 4-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5791115
• LogD (pH = 7.4): 1.6613214
• Log P: 1.6624848
• 摩尔折射率: 121.3753 cm^3
• 极化性: 41.07007 Å^3
• 极化表面积: 63.49 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: 1.28
• LOG S: -4.46
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5