2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 322167
• 分子式: C15H29N3O
• 平均质量: 267.41026
• 单一同位素质量: 267.23106256
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)C(C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)C(C)C
• InChI: InChI=1S/C15H29N3O/c1-12(2)15(19)16-13-5-4-8-18(11-13)14-6-9-17(3)10-7-14/h12-14H,4-11H2,1-3H3,(H,16,19)
• InChIKey: JHCDNRYHGMNMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: 2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• 别名: 2-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.121016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8229685
• LogD (pH = 7.4): -1.1549569
• Log P: 0.94792503
• 摩尔折射率: 79.2454 cm^3
• 极化性: 31.16243 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.93
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2