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

• ChemBase编号: 570458
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCN2c3c(CC2)cccc3)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H30N4O3/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/h1-4,17-18,22H,5-15H2,(H,23,26)/t17-,18+/m1/s1
• InChIKey: RVAPWABRSXVTDZ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.839291
• LogD (pH = 7.4): -1.3559467
• Log P: 0.20308736
• 摩尔折射率: 108.2434 cm^3
• 极化性: 41.476105 Å^3
• 极化表面积: 73.91 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: 0.44
• LOG S: -2.39
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5