3-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 628213
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H31N5O2/c1-19-6-4-8-21(26-19)24(31)29-13-5-7-20(18-29)10-11-23(30)28-16-14-27(15-17-28)22-9-2-3-12-25-22/h2-4,6,8-9,12,20H,5,7,10-11,13-18H2,1H3
• InChIKey: CUZVXQKIGFUSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}propanoyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2433289
• LogD (pH = 7.4): 2.068518
• Log P: 2.1104553
• 摩尔折射率: 120.7942 cm^3
• 极化性: 45.72362 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -4.95
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5