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

• ChemBase编号: 575124
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C1(CCN(CC1)C)(c1ccccc1)CNCC1(O)CNCCC1
• Canonical SMILES: CN1CCC(CC1)(CNCC1(O)CCCNC1)c1ccccc1
• InChI: InChI=1S/C19H31N3O/c1-22-12-9-18(10-13-22,17-6-3-2-4-7-17)14-21-16-19(23)8-5-11-20-15-19/h2-4,6-7,20-21,23H,5,8-16H2,1H3
• InChIKey: XEYQCMUZUMKXFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06017
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -7.8310184
• LogD (pH = 7.4): -4.0533476
• Log P: 1.1411611
• 摩尔折射率: 95.5731 cm^3
• 极化性: 37.957207 Å^3
• 极化表面积: 47.53 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: 3
• Log P: 1.11
• LOG S: -1.46
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 5