1-{1-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 776612
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-16-5-6-19(20(15-16)26-4)21(25)24-9-7-18(8-10-24)17(2)23-13-11-22(3)12-14-23/h5-6,15,17-18H,7-14H2,1-4H3
• InChIKey: BJYCEFMABXIILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• 别名: 1-{1-[1-(2-methoxy-4-methylbenzoyl)-4-piperidinyl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.95654
• LogD (pH = 7.4): 0.45788124
• Log P: 2.37809
• 摩尔折射率: 107.1722 cm^3
• 极化性: 41.13982 Å^3
• 极化表面积: 36.02 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: 1.46
• LOG S: -3.07
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4