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

• ChemBase编号: 553307
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H38N4O/c26-22-7-12-28(13-8-22)25(30)21-6-3-11-29(18-21)23-9-14-27(15-10-23)24-16-19-4-1-2-5-20(19)17-24/h1-2,4-5,21-24H,3,6-18,26H2
• InChIKey: HGKJHIYXUNKVED-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}piperidin-4-amine
• IUPAC传统名: 1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-amine
• 别名: 1-{[1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidin-3-yl]carbonyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.2103486
• LogD (pH = 7.4): -4.1856337
• Log P: 1.410371
• 摩尔折射率: 123.0119 cm^3
• 极化性: 48.051258 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: 2.84
• LOG S: -4.62
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3