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

• ChemBase编号: 375462
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)C2CN(C3CCN(C4Cc5c(C4)cccc5)CC3)CCC2)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H33N3O2/c27-22-15-26(16-22)23(28)19-6-3-9-25(14-19)20-7-10-24(11-8-20)21-12-17-4-1-2-5-18(17)13-21/h1-2,4-5,19-22,27H,3,6-16H2
• InChIKey: FLRAKJVESPQQPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.755831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2250896
• LogD (pH = 7.4): -1.7933702
• Log P: 1.3973333
• 摩尔折射率: 111.6236 cm^3
• 极化性: 43.445347 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.01
• LOG S: -3.71
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3