(3R,5S)-N-[2-(dimethylamino)ethyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 331999
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)CN1CCOCC1)CCc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCOCC1)C
• InChI: InChI=1S/C23H38N4O2/c1-25(2)11-9-24-23(28)22-16-21(17-26-12-14-29-15-13-26)18-27(19-22)10-8-20-6-4-3-5-7-20/h3-7,21-22H,8-19H2,1-2H3,(H,24,28)/t21-,22-/m1/s1
• InChIKey: NBSUWWFCHMSBPN-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-(4-morpholinylmethyl)-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.026487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.513676
• LogD (pH = 7.4): -2.2749465
• Log P: 1.3277969
• 摩尔折射率: 119.4244 cm^3
• 极化性: 46.5877 Å^3
• 极化表面积: 48.05 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -0.64
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8