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

• ChemBase编号: 838760
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N1(C(=O)C(CC)CC)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1)CC
• InChI: InChI=1S/C22H39N3O3/c1-3-17(4-2)22(27)25-13-9-19(10-14-25)24-11-7-18(8-12-24)21(26)23-16-20-6-5-15-28-20/h17-20H,3-16H2,1-2H3,(H,23,26)
• InChIKey: BMAZKECHHCQMND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8245254
• LogD (pH = 7.4): -0.36770996
• Log P: 1.4849625
• 摩尔折射率: 111.4693 cm^3
• 极化性: 43.70221 Å^3
• 极化表面积: 61.88 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: 0.29
• LOG S: -2.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5