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

• ChemBase编号: 776004
• 分子式: C22H41N3O
• 平均质量: 363.58044
• 单一同位素质量: 363.32496295
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)CC1CCCCC1)C
• InChI: InChI=1S/C22H41N3O/c1-23-15-12-21(13-16-23)24(2)22(26)11-10-20-9-6-14-25(18-20)17-19-7-4-3-5-8-19/h19-21H,3-18H2,1-2H3
• InChIKey: BGWBDYZIXORBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[1-(cyclohexylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(cyclohexylmethyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.643943
• LogD (pH = 7.4): -1.2086864
• Log P: 2.755903
• 摩尔折射率: 110.2808 cm^3
• 极化性: 43.337734 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.27
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6