(3R,5S)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 738296
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2ccc(N(C)C)cc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H32N4O3/c1-24(2)19-5-3-16(4-6-19)7-8-23-20(26)17-13-18(15-22-14-17)21(27)25-9-11-28-12-10-25/h3-6,17-18,22H,7-15H2,1-2H3,(H,23,26)/t17-,18+/m1/s1
• InChIKey: HNBYRCNTWPLJEG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.872636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.761576
• LogD (pH = 7.4): -1.1857606
• Log P: 0.3746123
• 摩尔折射率: 110.2124 cm^3
• 极化性: 42.27516 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.77
• LOG S: -2.69
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6