(3R,5S)-N-[2-(1H-indol-1-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 652493
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCn2ccc3c2cccc3)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H28N4O3/c26-20(23-6-8-24-7-5-16-3-1-2-4-19(16)24)17-13-18(15-22-14-17)21(27)25-9-11-28-12-10-25/h1-5,7,17-18,22H,6,8-15H2,(H,23,26)/t17-,18+/m1/s1
• InChIKey: ZVLILZJRGRABHP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(1H-indol-1-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(indol-1-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[2-(1H-indol-1-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.789677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6574492
• LogD (pH = 7.4): -1.1813478
• Log P: 0.37759307
• 摩尔折射率: 106.4884 cm^3
• 极化性: 42.64575 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.83
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5