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

• ChemBase编号: 504255
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1(CC(C(=O)NCC2(COC2)C)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCC1(C)COC1
• InChI: InChI=1S/C19H35N3O2/c1-15(2)21-9-6-17(7-10-21)22-8-4-5-16(11-22)18(23)20-12-19(3)13-24-14-19/h15-17H,4-14H2,1-3H3,(H,20,23)
• InChIKey: GGGIPPLGBGKSNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.793849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.705966
• LogD (pH = 7.4): -2.26223
• Log P: 0.8585754
• 摩尔折射率: 97.735 cm^3
• 极化性: 38.490273 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.64
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4