3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide

• ChemBase编号: 547900
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)N[C@@H]2CC[C@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H31N3O2/c1-16-3-2-4-18(15-16)23-13-11-22(12-14-23)10-9-20(25)21-17-5-7-19(24)8-6-17/h2-4,15,17,19,24H,5-14H2,1H3,(H,21,25)/t17-,19-
• InChIKey: QVLKOOAZQHYQIJ-UAPYVXQJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• 别名: N-(trans-4-hydroxycyclohexyl)-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.155657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54820424
• LogD (pH = 7.4): 1.2221994
• Log P: 1.9861121
• 摩尔折射率: 101.7645 cm^3
• 极化性: 39.069775 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.14
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5