(1-{1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 762227
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(CC(N2CCC(CC2)CO)CCC1)C1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C23H37N3O2/c1-28-23-6-2-4-21(16-23)24-14-9-20(10-15-24)26-11-3-5-22(17-26)25-12-7-19(18-27)8-13-25/h2,4,6,16,19-20,22,27H,3,5,7-15,17-18H2,1H3
• InChIKey: IXQMMZHSJRRFCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.930974
• LogD (pH = 7.4): -0.35556468
• Log P: 2.213294
• 摩尔折射率: 116.1735 cm^3
• 极化性: 44.944317 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.05
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4