3-(1-methylpiperidin-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclohexyl]propanamide

• ChemBase编号: 735611
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: N1(C(CCC(=O)NC2(CN3CCOCC3)CCCCC2)CCCC1)C
• Canonical SMILES: O=C(NC1(CCCCC1)CN1CCOCC1)CCC1CCCCN1C
• InChI: InChI=1S/C20H37N3O2/c1-22-12-6-3-7-18(22)8-9-19(24)21-20(10-4-2-5-11-20)17-23-13-15-25-16-14-23/h18H,2-17H2,1H3,(H,21,24)
• InChIKey: HSJAIKKKHVHPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclohexyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclohexyl]propanamide
• 别名: 3-(1-methylpiperidin-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclohexyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.932401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9955344
• LogD (pH = 7.4): -0.2596799
• Log P: 2.0438766
• 摩尔折射率: 102.0556 cm^3
• 极化性: 40.332287 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.74
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6