1-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-3-(oxolan-2-yl)propan-1-one

• ChemBase编号: 775767
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC2OCCC2)CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)CCC1CCCO1
• InChI: InChI=1S/C19H28N2O3/c1-23-18-5-2-4-16(14-18)15-20-9-11-21(12-10-20)19(22)8-7-17-6-3-13-24-17/h2,4-5,14,17H,3,6-13,15H2,1H3
• InChIKey: YXBBXGXZCOEPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-3-(oxolan-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-3-(oxolan-2-yl)propan-1-one
• 别名: 1-(3-methoxybenzyl)-4-[3-(tetrahydrofuran-2-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4649931
• LogD (pH = 7.4): 1.5761743
• Log P: 1.6481022
• 摩尔折射率: 94.5042 cm^3
• 极化性: 36.91033 Å^3
• 极化表面积: 42.01 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: -2.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6