1-methyl-4-(2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-4-carbonyl)piperazine

• ChemBase编号: 557165
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(ncc1)c1ccc(C(N2CCCC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C23H30N4O/c1-18(26-11-3-4-12-26)19-5-7-20(8-6-19)22-17-21(9-10-24-22)23(28)27-15-13-25(2)14-16-27/h5-10,17-18H,3-4,11-16H2,1-2H3
• InChIKey: MDMFOJAGKIPFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-4-carbonyl)piperazine
• IUPAC传统名: 1-methyl-4-(2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-4-carbonyl)piperazine
• 别名: 1-methyl-4-{2-[4-(1-pyrrolidin-1-ylethyl)phenyl]isonicotinoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0297022
• LogD (pH = 7.4): 0.22367704
• Log P: 2.6975303
• 摩尔折射率: 114.0897 cm^3
• 极化性: 45.10753 Å^3
• 极化表面积: 39.68 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: 2.99
• LOG S: -4.51
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4