(3R,5R)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 672900
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N(CCc2cn(nc2)C)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-21(4-3-14-10-20-22(2)13-14)17(24)15-9-16(12-19-11-15)18(25)23-5-7-26-8-6-23/h10,13,15-16,19H,3-9,11-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ZFOJIUGFIJSDKO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1169086
• LogD (pH = 7.4): -2.640508
• Log P: -1.0818955
• 摩尔折射率: 109.5839 cm^3
• 极化性: 37.898487 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.25
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5