N-(oxolan-2-ylmethyl)-1-[1-(3-phenylprop-2-yn-1-yl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 594456
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(C2CCN(CC2)CC#Cc2ccccc2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC#Cc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C25H35N3O2/c29-25(26-20-24-9-5-19-30-24)22-10-17-28(18-11-22)23-12-15-27(16-13-23)14-4-8-21-6-2-1-3-7-21/h1-3,6-7,22-24H,5,9-20H2,(H,26,29)
• InChIKey: GSCUAHCTOKBHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-[1-(3-phenylprop-2-yn-1-yl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-[1-(3-phenylprop-2-yn-1-yl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: 1'-(3-phenyl-2-propyn-1-yl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.813498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7228748
• LogD (pH = 7.4): -0.08991454
• Log P: 2.323726
• 摩尔折射率: 119.0392 cm^3
• 极化性: 46.98542 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.93
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7