methyl 3-[(3S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate

• ChemBase编号: 591580
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: N1([C@H]2[C@H](CN(Cc3c4c(c(cc3)OC)cccc4)CC2)CCC(=O)OC)CCN(CC1)C
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)C)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C26H37N3O3/c1-27-14-16-29(17-15-27)24-12-13-28(19-21(24)9-11-26(30)32-3)18-20-8-10-25(31-2)23-7-5-4-6-22(20)23/h4-8,10,21,24H,9,11-19H2,1-3H3/t21-,24+/m0/s1
• InChIKey: LQHDGQPSPVWSEL-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-[(4-methoxy-1-naphthyl)methyl]-4-(4-methyl-1-piperazinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0023475
• LogD (pH = 7.4): -0.13323586
• Log P: 2.814487
• 摩尔折射率: 129.0682 cm^3
• 极化性: 51.891914 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -1.28
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6