N-cyclobutyl-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 499789
• 分子式: C18H33N3O
• 平均质量: 307.47412
• 单一同位素质量: 307.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)NC1CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NC1CCC1
• InChI: InChI=1S/C18H33N3O/c1-14(2)20-11-8-17(9-12-20)21-10-4-5-15(13-21)18(22)19-16-6-3-7-16/h14-17H,3-13H2,1-2H3,(H,19,22)
• InChIKey: QAKICANVQFAODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclobutyl-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclobutyl-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.781595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.003751
• LogD (pH = 7.4): -1.5208691
• Log P: 1.5462433
• 摩尔折射率: 91.3656 cm^3
• 极化性: 35.96096 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -1.9
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3