3-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 577365
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3c(nccc3)N)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C21H33N5O/c22-20-18(4-3-9-23-20)16-24-12-7-19(8-13-24)25-14-5-17(6-15-25)21(27)26-10-1-2-11-26/h3-4,9,17,19H,1-2,5-8,10-16H2,(H2,22,23)
• InChIKey: USSBCEVJCBWRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-{[4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8923461
• LogD (pH = 7.4): -1.793229
• Log P: 0.6086255
• 摩尔折射率: 110.4473 cm^3
• 极化性: 42.107487 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4