1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 485051
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: [C@]12(CN(C(=O)CN3CCC(CC3)c3ccccc3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-17-22-10-4-11-23-20(22)9-14-25(16-22)21(27)15-24-12-7-19(8-13-24)18-5-2-1-3-6-18/h1-3,5-6,19-20,23,26H,4,7-17H2/t20-,22-/m1/s1
• InChIKey: SLZNKJMFAWJOGH-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: [(4aS*,8aR*)-6-[(4-phenyl-1-piperidinyl)acetyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.59246
• LogD (pH = 7.4): -1.9655548
• Log P: 0.88544947
• 摩尔折射率: 108.0337 cm^3
• 极化性: 42.41304 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4