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

• ChemBase编号: 375613
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(CC(N2CCC(CC2)CO)CCC1)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H35N3O/c26-18-19-8-13-24(14-9-19)22-7-4-12-25(17-22)21-10-15-23(16-11-21)20-5-2-1-3-6-20/h1-3,5-6,19,21-22,26H,4,7-18H2
• InChIKey: BALSVCDMJCZULH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7944432
• LogD (pH = 7.4): -0.21678616
• Log P: 2.3709652
• 摩尔折射率: 109.7103 cm^3
• 极化性: 42.44231 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.21
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4