2,2-dimethyl-N-({1-[1-(propan-2-yl)piperidin-4-yl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 781985
• 分子式: C19H37N3O
• 平均质量: 323.51658
• 单一同位素质量: 323.29366282
• SMILES: N1(C2CCN(CC2)C(C)C)CCC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)N1CCC(CC1)CNC(=O)C(C)(C)C)C
• InChI: InChI=1S/C19H37N3O/c1-15(2)21-12-8-17(9-13-21)22-10-6-16(7-11-22)14-20-18(23)19(3,4)5/h15-17H,6-14H2,1-5H3,(H,20,23)
• InChIKey: MBOMBFRYFPROIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-({1-[1-(propan-2-yl)piperidin-4-yl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: N-{[1-(1-isopropylpiperidin-4-yl)piperidin-4-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-[(1'-isopropyl-1,4'-bipiperidin-4-yl)methyl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 16.109016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.210194
• LogD (pH = 7.4): -0.70259494
• Log P: 2.2805202
• 摩尔折射率: 97.9526 cm^3
• 极化性: 38.538284 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.71
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5