(3R,5S)-N-[(2-ethoxypyridin-3-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 477554
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2c(nccc2)OCC)CNC1)N1CCOCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H28N4O4/c1-2-27-18-14(4-3-5-21-18)13-22-17(24)15-10-16(12-20-11-15)19(25)23-6-8-26-9-7-23/h3-5,15-16,20H,2,6-13H2,1H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: AECJPCZJJHMXJY-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4818215
• LogD (pH = 7.4): -2.0051122
• Log P: -0.44617096
• 摩尔折射率: 100.3972 cm^3
• 极化性: 39.108902 Å^3
• 极化表面积: 92.79 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: 6
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.19
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6