[1-(4-methoxy-3-methylbenzoyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase编号: 487164
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C24H31NO3/c1-19-16-21(11-12-22(19)28-2)23(27)25-15-7-14-24(17-25,18-26)13-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,16,26H,6-7,10,13-15,17-18H2,1-2H3
• InChIKey: JBNNINNZOBPNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methoxy-3-methylbenzoyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(4-methoxy-3-methylbenzoyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• 别名: [1-(4-methoxy-3-methylbenzoyl)-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.407067
• LogD (pH = 7.4): 4.407067
• Log P: 4.407067
• 摩尔折射率: 113.1186 cm^3
• 极化性: 43.428036 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.57
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6