3-{[4-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}piperidin-3-ol

• ChemBase编号: 792329
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(CC2(O)CNCCC2)CCC(COc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C19H30N2O3/c1-23-17-3-5-18(6-4-17)24-13-16-7-11-21(12-8-16)15-19(22)9-2-10-20-14-19/h3-6,16,20,22H,2,7-15H2,1H3
• InChIKey: FCVOVNGZNCESGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}piperidin-3-ol
• 别名: 3-({4-[(4-methoxyphenoxy)methyl]piperidin-1-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.21228
• LogD (pH = 7.4): -1.7664613
• Log P: 1.480138
• 摩尔折射率: 95.371 cm^3
• 极化性: 37.835 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.79
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6