4-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-oxazepane

• ChemBase编号: 605488
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H37N3O2/c29-25(27-11-4-15-30-16-14-27)22-7-3-10-28(19-22)23-8-12-26(13-9-23)24-17-20-5-1-2-6-21(20)18-24/h1-2,5-6,22-24H,3-4,7-19H2
• InChIKey: GRROLAWQPDYBIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-oxazepane
• IUPAC传统名: 4-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-oxazepane
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-3-(1,4-oxazepan-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5622401
• LogD (pH = 7.4): -1.1064589
• Log P: 2.0406525
• 摩尔折射率: 121.57 cm^3
• 极化性: 47.204666 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -5.04
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3