1-(furan-2-carbonyl)-4-[(3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine

• ChemBase编号: 692821
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: C(=O)(N1CCN(Cc2cc(OC3CCN(C(=O)c4ccc(cc4)C)CC3)ccc2)CC1)c1occc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C29H33N3O4/c1-22-7-9-24(10-8-22)28(33)31-13-11-25(12-14-31)36-26-5-2-4-23(20-26)21-30-15-17-32(18-16-30)29(34)27-6-3-19-35-27/h2-10,19-20,25H,11-18,21H2,1H3
• InChIKey: CXRXIYCZMCXXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-[(3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-[(3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• 别名: 1-(2-furoyl)-4-(3-{[1-(4-methylbenzoyl)-4-piperidinyl]oxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.566507
• LogD (pH = 7.4): 3.3385422
• Log P: 3.3667026
• 摩尔折射率: 139.8806 cm^3
• 极化性: 52.976585 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.06
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6