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

• ChemBase编号: 605971
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCN(C(=O)CN2CCC(CC2)c2ccccc2)CC1)c1occc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-21(17-23-10-8-19(9-11-23)18-5-2-1-3-6-18)24-12-14-25(15-13-24)22(27)20-7-4-16-28-20/h1-7,16,19H,8-15,17H2
• InChIKey: CITPFIMGCOANNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.78910154
• LogD (pH = 7.4): 0.95857626
• Log P: 1.5681865
• 摩尔折射率: 107.8566 cm^3
• 极化性: 41.089912 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4