1-methyl-4-{1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine

• ChemBase编号: 739913
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(N2CC(C(=O)N3CCN(CC3)C)CCC2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C22H35N5O2/c1-23-13-15-26(16-14-23)21(28)18-5-3-10-27(17-18)19-7-11-25(12-8-19)22(29)20-6-4-9-24(20)2/h4,6,9,18-19H,3,5,7-8,10-17H2,1-2H3
• InChIKey: PDMCPJRIZSJMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.5956135
• LogD (pH = 7.4): -2.0031493
• Log P: 0.23815288
• 摩尔折射率: 115.8075 cm^3
• 极化性: 44.178223 Å^3
• 极化表面积: 52.03 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: 0
• Log P: -0.41
• LOG S: -3.09
• 极化表面积: 52.03 Å^2
• 可自由旋转的化学键: 3