1-cyclopentyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide

• ChemBase编号: 375437
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)C2CCN(CC2)C2CCCC2)COC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H31N3O3/c1-14-10-18(26-22-14)11-16-12-25-13-19(16)21-20(24)15-6-8-23(9-7-15)17-4-2-3-5-17/h10,15-17,19H,2-9,11-13H2,1H3,(H,21,24)/t16-,19+/m1/s1
• InChIKey: HBRWGJPNJNCOGF-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide
• 别名: 1-cyclopentyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.18784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1969306
• LogD (pH = 7.4): -1.213087
• Log P: 1.2536472
• 摩尔折射率: 100.2896 cm^3
• 极化性: 38.794113 Å^3
• 极化表面积: 67.6 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: 1.25
• LOG S: -2.9
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5