(3R,5S)-N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 681217
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCn2c(C3CC3)ccn2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H31N5O3/c26-19(22-5-1-7-25-18(4-6-23-25)15-2-3-15)16-12-17(14-21-13-16)20(27)24-8-10-28-11-9-24/h4,6,15-17,21H,1-3,5,7-14H2,(H,22,26)/t16-,17+/m1/s1
• InChIKey: DRBVYQZKQGWKMV-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.581432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8690248
• LogD (pH = 7.4): -2.3926394
• Log P: -0.8336946
• 摩尔折射率: 116.6171 cm^3
• 极化性: 40.85045 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.37
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7