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

• ChemBase编号: 784932
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)N(CCCc2cn(nc2)C)C)CNC1)N1CCCC1
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H31N5O2/c1-22(7-5-6-15-11-21-23(2)14-15)18(25)16-10-17(13-20-12-16)19(26)24-8-3-4-9-24/h11,14,16-17,20H,3-10,12-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ATASUPOKPMNJMO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0480444
• LogD (pH = 7.4): -1.5716424
• Log P: -0.013028846
• 摩尔折射率: 112.6514 cm^3
• 极化性: 39.01842 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.03
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6