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

• ChemBase编号: 675655
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(C(=O)C2CN(C3CCN(C4Cc5c(C4)cccc5)CC3)CCC2)CC(C1)N
• Canonical SMILES: NC1CN(C1)C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N4O/c24-20-15-27(16-20)23(28)19-6-3-9-26(14-19)21-7-10-25(11-8-21)22-12-17-4-1-2-5-18(17)13-22/h1-2,4-5,19-22H,3,6-16,24H2
• InChIKey: JHOXOLCIKSNORG-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-amine
• IUPAC传统名: 1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carbonyl}azetidin-3-amine
• 别名: 1-{[1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidin-3-yl]carbonyl}azetidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.1662173
• LogD (pH = 7.4): -3.277628
• Log P: 1.2904514
• 摩尔折射率: 113.2811 cm^3
• 极化性: 44.36236 Å^3
• 极化表面积: 52.81 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: 2.06
• LOG S: -3.75
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3