1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 769166
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-23(2)13-18-12-19(17-26)15-25(14-18)22(27)16-24-10-8-21(9-11-24)20-6-4-3-5-7-20/h3-7,18-19,21,26H,8-17H2,1-2H3/t18-,19-/m1/s1
• InChIKey: QYKOVCPASSABDD-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(4-phenylpiperidin-1-yl)acetyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.581473
• LogD (pH = 7.4): -1.5627093
• Log P: 1.0785661
• 摩尔折射率: 110.9457 cm^3
• 极化性: 43.144726 Å^3
• 极化表面积: 47.02 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: 1.41
• LOG S: -3.68
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6