1-[4-(2-methoxyethyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 451448
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-25-16-15-21-11-13-23(14-12-21)20(24)17-22-9-7-19(8-10-22)18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3
• InChIKey: UBLXNZOYVGLAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyethyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxyethyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 1-(2-methoxyethyl)-4-[(4-phenyl-1-piperidinyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1176872
• LogD (pH = 7.4): 0.69067043
• Log P: 1.3798956
• 摩尔折射率: 101.5675 cm^3
• 极化性: 39.531353 Å^3
• 极化表面积: 36.02 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: 1.69
• LOG S: -3.16
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6