1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 645082
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(C(=O)CC2CCCC2)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CC1CCCC1)NCC1CCCO1
• InChI: InChI=1S/C23H39N3O3/c27-22(16-18-4-1-2-5-18)26-13-9-20(10-14-26)25-11-7-19(8-12-25)23(28)24-17-21-6-3-15-29-21/h18-21H,1-17H2,(H,24,28)
• InChIKey: ZUUGAWRCEFCIRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.09965
• LogD (pH = 7.4): -0.6428345
• Log P: 1.209838
• 摩尔折射率: 114.2422 cm^3
• 极化性: 44.816505 Å^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.49