(3R,5R)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 736534
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCNc2c(cncc2)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCNc1ccncc1C
• InChI: InChI=1S/C19H29N5O3/c1-14-11-20-3-2-17(14)22-4-5-23-18(25)15-10-16(13-21-12-15)19(26)24-6-8-27-9-7-24/h2-3,11,15-16,21H,4-10,12-13H2,1H3,(H,20,22)(H,23,25)/t15-,16-/m1/s1
• InChIKey: YIYSFBVHBIOLFE-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.532808
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.1959434
• LogD (pH = 7.4): -3.6674643
• Log P: -1.1763179
• 摩尔折射率: 103.5833 cm^3
• 极化性: 39.480587 Å^3
• 极化表面积: 95.59 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: 5
• 质子供体: 3
• Log P: -0.18
• LOG S: -3.09
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6