(3R,5R)-N-[2-(dimethylamino)ethyl]-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 376484
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)CN1CCCC1)CCc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCCC1)C
• InChI: InChI=1S/C23H38N4O/c1-25(2)15-11-24-23(28)22-16-21(17-26-12-6-7-13-26)18-27(19-22)14-10-20-8-4-3-5-9-20/h3-5,8-9,21-22H,6-7,10-19H2,1-2H3,(H,24,28)/t21-,22-/m1/s1
• InChIKey: SJIKAOFNCYZVHC-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(dimethylamino)ethyl]-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(dimethylamino)ethyl]-1-(2-phenylethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-[2-(dimethylamino)ethyl]-1-(2-phenylethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.135487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.7724094
• LogD (pH = 7.4): -2.4636698
• Log P: 1.9520948
• 摩尔折射率: 117.8909 cm^3
• 极化性: 45.91301 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -1.44
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8