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

• ChemBase编号: 765050
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ncccc3)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H33N5O2/c1-24-13-15-26(16-14-24)21(28)18-5-4-10-27(17-18)19-7-11-25(12-8-19)22(29)20-6-2-3-9-23-20/h2-3,6,9,18-19H,4-5,7-8,10-17H2,1H3
• InChIKey: SNCSVKWSVBWIRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.6266565
• LogD (pH = 7.4): -1.9653181
• Log P: 0.18276946
• 摩尔折射率: 113.7456 cm^3
• 极化性: 43.81251 Å^3
• 极化表面积: 59.99 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: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.5
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 3