N-(oxan-4-ylmethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 355844
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C26H41N3O2/c30-26(27-21-23-12-19-31-20-13-23)24-8-17-29(18-9-24)25-10-15-28(16-11-25)14-4-7-22-5-2-1-3-6-22/h1-3,5-6,23-25H,4,7-21H2,(H,27,30)
• InChIKey: NDDXSSNUFMKGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: 1'-(3-phenylpropyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.940427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9043705
• LogD (pH = 7.4): -0.38678834
• Log P: 2.5863094
• 摩尔折射率: 127.8021 cm^3
• 极化性: 49.862434 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.51
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8