1-[2-(2-methoxyethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 728038
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H35N3O2/c1-19-6-5-8-21(18-19)24-15-13-23(14-16-24)12-9-22(26)25-11-4-3-7-20(25)10-17-27-2/h5-6,8,18,20H,3-4,7,9-17H2,1-2H3
• InChIKey: HWTNBAGBXKEAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[2-(2-methoxyethyl)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[2-(2-methoxyethyl)-1-piperidinyl]-3-oxopropyl}-4-(3-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18858452
• LogD (pH = 7.4): 1.9588051
• Log P: 2.7203536
• 摩尔折射率: 111.6986 cm^3
• 极化性: 42.828194 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.52
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7