3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 334566
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)c1cnc(cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C25H32N4O2/c1-20-7-9-22(19-26-20)25(31)29-13-11-21(12-14-29)8-10-24(30)28-17-15-27(16-18-28)23-5-3-2-4-6-23/h2-7,9,19,21H,8,10-18H2,1H3
• InChIKey: BFDQCFKNWAQSBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2375057
• LogD (pH = 7.4): 2.2694454
• Log P: 2.269866
• 摩尔折射率: 123.0866 cm^3
• 极化性: 46.612625 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -5.04
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5