1-(1-benzylpiperidin-4-yl)-N-[(3-methyloxetan-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 534102
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(CC(C(=O)NCC2(COC2)C)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCC1(C)COC1
• InChI: InChI=1S/C23H35N3O2/c1-23(17-28-18-23)16-24-22(27)20-8-5-11-26(15-20)21-9-12-25(13-10-21)14-19-6-3-2-4-7-19/h2-4,6-7,20-21H,5,8-18H2,1H3,(H,24,27)
• InChIKey: KXJCJSJUKAEHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-[(3-methyloxetan-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-[(3-methyloxetan-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-benzyl-N-[(3-methyl-3-oxetanyl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.923852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.371269
• LogD (pH = 7.4): -1.1171427
• Log P: 1.8096656
• 摩尔折射率: 113.1802 cm^3
• 极化性: 44.40526 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.63
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6