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

• ChemBase编号: 429452
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C26H39N3O3/c1-26(2)20-22(12-19-32-26)25(31)29-13-10-21(11-14-29)8-9-24(30)28-17-15-27(16-18-28)23-6-4-3-5-7-23/h3-7,21-22H,8-20H2,1-2H3
• InChIKey: BFXJARHITKMKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)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): 2.6165023
• LogD (pH = 7.4): 2.6201053
• Log P: 2.6201513
• 摩尔折射率: 127.7892 cm^3
• 极化性: 49.223663 Å^3
• 极化表面积: 53.09 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: 0.6
• LOG S: -4.55
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5