1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 603106
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H32N2O3/c1-26-20-6-2-4-17(14-20)7-8-21(25)23-11-3-5-19(15-23)22-12-9-18(16-24)10-13-22/h2,4,6,14,18-19,24H,3,5,7-13,15-16H2,1H3
• InChIKey: IOOATEZCQGCBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one
• 别名: {1'-[3-(3-methoxyphenyl)propanoyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2515401
• LogD (pH = 7.4): 0.44154784
• Log P: 1.8011705
• 摩尔折射率: 103.818 cm^3
• 极化性: 40.522484 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5