1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 667500
• 分子式: C22H35N3O5
• 平均质量: 421.5304
• 单一同位素质量: 421.25767124
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1=C(C)OCCO1)NCC1CCCO1
• InChI: InChI=1S/C22H35N3O5/c1-16-20(30-14-13-28-16)22(27)25-10-6-18(7-11-25)24-8-4-17(5-9-24)21(26)23-15-19-3-2-12-29-19/h17-19H,2-15H2,1H3,(H,23,26)
• InChIKey: LSKOCTNJVRIYHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1941857
• LogD (pH = 7.4): -2.7562025
• Log P: -0.8740049
• 摩尔折射率: 115.0112 cm^3
• 极化性: 44.160164 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.2
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5