N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 381780
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(CC(C(=O)NCc2onc(c2)C)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1onc(c1)C
• InChI: InChI=1S/C24H34N4O2/c1-19-16-23(30-26-19)17-25-24(29)21-8-5-12-28(18-21)22-10-14-27(15-11-22)13-9-20-6-3-2-4-7-20/h2-4,6-7,16,21-22H,5,8-15,17-18H2,1H3,(H,25,29)
• InChIKey: YLGQQFPJSOXTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(3-methylisoxazol-5-yl)methyl]-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.602624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.376639
• LogD (pH = 7.4): -0.9373321
• Log P: 2.0162513
• 摩尔折射率: 120.2772 cm^3
• 极化性: 46.17281 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.11
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7