1-{1-[(4-ethynylphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 826873
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(C2CCN(CC2)Cc2ccc(C#C)cc2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: C#Cc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H35N3O2/c1-2-20-5-7-21(8-6-20)19-27-13-11-23(12-14-27)28-15-9-22(10-16-28)25(29)26-18-24-4-3-17-30-24/h1,5-8,22-24H,3-4,9-19H2,(H,26,29)
• InChIKey: NNAZSZFWTHHIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-ethynylphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(4-ethynylphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(4-ethynylbenzyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8134985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9080098
• LogD (pH = 7.4): -0.6083783
• Log P: 2.0007172
• 摩尔折射率: 118.5796 cm^3
• 极化性: 46.98096 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: 1.68
• LOG S: -3.21
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7