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

• ChemBase编号: 653263
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N(CCCc2cn(nc2)C)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H31N5O3/c1-22(5-3-4-15-11-21-23(2)14-15)18(25)16-10-17(13-20-12-16)19(26)24-6-8-27-9-7-24/h11,14,16-17,20H,3-10,12-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: MCLXCDPIODJDRP-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.672342
• LogD (pH = 7.4): -2.1959395
• Log P: -0.6373268
• 摩尔折射率: 114.1849 cm^3
• 极化性: 39.732903 Å^3
• 极化表面积: 79.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.72
• 极化表面积: 79.7 Å^2