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

• ChemBase编号: 554262
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)C
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H31N5O3/c1-13-17(14(2)23-22-13)4-3-5-21-18(25)15-10-16(12-20-11-15)19(26)24-6-8-27-9-7-24/h15-16,20H,3-12H2,1-2H3,(H,21,25)(H,22,23)/t15-,16-/m1/s1
• InChIKey: YJPKMCWXKWMDLZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059638
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6922348
• LogD (pH = 7.4): -2.212732
• Log P: -0.6537474
• 摩尔折射率: 103.8134 cm^3
• 极化性: 39.656773 Å^3
• 极化表面积: 99.35 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: 0.13
• LOG S: -3.37
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6