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

• ChemBase编号: 649407
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: C(=O)(N1CCCC1)c1cc(N2CCC(C(N3CCN(CC3)C)C)CC2)ncc1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H35N5O/c1-18(25-15-13-24(2)14-16-25)19-6-11-26(12-7-19)21-17-20(5-8-23-21)22(28)27-9-3-4-10-27/h5,8,17-19H,3-4,6-7,9-16H2,1-2H3
• InChIKey: UBHAEHLNHNFEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}ethyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{1-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}ethyl)piperazine
• 别名: 1-methyl-4-(1-{1-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5133458
• LogD (pH = 7.4): -0.18201354
• Log P: 1.9129661
• 摩尔折射率: 115.794 cm^3
• 极化性: 43.73417 Å^3
• 极化表面积: 42.92 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: 0.21
• LOG S: -3.5
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 4