3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 350445
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H32N4O3/c1-32-24-22(8-5-13-26-24)25(31)29-14-11-20(12-15-29)9-10-23(30)28-18-16-27(17-19-28)21-6-3-2-4-7-21/h2-8,13,20H,9-12,14-19H2,1H3
• InChIKey: YOJVLZWSYOUNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5715714
• LogD (pH = 7.4): 2.5752354
• Log P: 2.575282
• 摩尔折射率: 125.2718 cm^3
• 极化性: 47.37685 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -4.95
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5