(3R,5S)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 431932
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NC2(CC2)Cc2c(C)cccc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H31N3O3/c1-16-4-2-3-5-17(16)13-22(6-7-22)24-20(26)18-12-19(15-23-14-18)21(27)25-8-10-28-11-9-25/h2-5,18-19,23H,6-15H2,1H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: YAWHVLOSLHKZRX-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[1-(2-methylbenzyl)cyclopropyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.59204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8657141
• LogD (pH = 7.4): -0.3896048
• Log P: 1.1693231
• 摩尔折射率: 107.9258 cm^3
• 极化性: 42.168346 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5