1-(6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 713047
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(C1CN(C2CCN(c3ncc(C(=O)C)cc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C22H32N4O2/c1-17(27)18-6-7-21(23-15-18)24-13-8-20(9-14-24)26-12-4-5-19(16-26)22(28)25-10-2-3-11-25/h6-7,15,19-20H,2-5,8-14,16H2,1H3
• InChIKey: KTCTUTLFYSKZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-{6-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 16.075954
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8758231
• LogD (pH = 7.4): -0.12341335
• Log P: 1.3177536
• 摩尔折射率: 111.8816 cm^3
• 极化性: 42.478386 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.99
• LOG S: -3.7
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4