N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-4-phenylpiperidine-4-carboxamide

• ChemBase编号: 509907
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(C1(CCN(CC1)C)c1ccccc1)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: CN1CCC(CC1)(C(=O)N[C@@H]1CCNC[C@H]1O)c1ccccc1
• InChI: InChI=1S/C18H27N3O2/c1-21-11-8-18(9-12-21,14-5-3-2-4-6-14)17(23)20-15-7-10-19-13-16(15)22/h2-6,15-16,19,22H,7-13H2,1H3,(H,20,23)/t15-,16-/m1/s1
• InChIKey: BVVOPUXDJVNALW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-4-phenylpiperidine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-4-phenylpiperidine-4-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-1-methyl-4-phenylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.037882
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.907678
• LogD (pH = 7.4): -3.0555968
• Log P: 0.32329535
• 摩尔折射率: 90.9384 cm^3
• 极化性: 35.84758 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.0
• LOG S: -2.83
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3