1-(2-methoxyphenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]piperazine

• ChemBase编号: 446181
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)c2cc(ccc2)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C24H31N3O2/c1-19-7-5-8-20(17-19)24(28)27-12-6-9-21(18-27)25-13-15-26(16-14-25)22-10-3-4-11-23(22)29-2/h3-5,7-8,10-11,17,21H,6,9,12-16,18H2,1-2H3
• InChIKey: GTWLXPLEKNCROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]piperazine
• 别名: 1-(2-methoxyphenyl)-4-[1-(3-methylbenzoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0135696
• LogD (pH = 7.4): 3.5779712
• Log P: 3.8494372
• 摩尔折射率: 118.2131 cm^3
• 极化性: 44.825745 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.24
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3