(3R,5S)-5-(morpholine-4-carbonyl)-N-(quinolin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 498689
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2nc3c(cc2)cccc3)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H26N4O3/c26-20(23-14-18-6-5-15-3-1-2-4-19(15)24-18)16-11-17(13-22-12-16)21(27)25-7-9-28-10-8-25/h1-6,16-17,22H,7-14H2,(H,23,26)/t16-,17+/m1/s1
• InChIKey: IZPBMIMNDIBCTL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(morpholine-4-carbonyl)-N-(quinolin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(morpholine-4-carbonyl)-N-(quinolin-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-5-(morpholin-4-ylcarbonyl)-N-(quinolin-2-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3445835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8226564
• LogD (pH = 7.4): -1.3419579
• Log P: 0.21703379
• 摩尔折射率: 104.4279 cm^3
• 极化性: 42.21391 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.43
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4