{1-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 411289
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C21H32N2O3/c1-15-11-18(12-16(2)20(15)26-3)21(25)23-8-4-5-19(13-23)22-9-6-17(14-24)7-10-22/h11-12,17,19,24H,4-10,13-14H2,1-3H3
• InChIKey: CCYVIKYRRBHSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(4-methoxy-3,5-dimethylbenzoyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57293135
• LogD (pH = 7.4): 1.1510595
• Log P: 2.403279
• 摩尔折射率: 105.248 cm^3
• 极化性: 40.15279 Å^3

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.7