N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1-[2-(naphthalen-1-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide

• ChemBase编号: 403583
• 分子式: C35H42N4O4
• 平均质量: 582.73238
• 单一同位素质量: 582.32060584
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C2CCN(CC2)C)CCCOC)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc2c1cccc2)C1CCN(CC1)C
• InChI: InChI=1S/C35H42N4O4/c1-36-19-16-28(17-20-36)38(18-7-23-43-2)33(40)26-14-21-37(22-15-26)31-13-6-12-30-32(31)35(42)39(34(30)41)24-27-10-5-9-25-8-3-4-11-29(25)27/h3-6,8-13,26,28H,7,14-24H2,1-2H3
• InChIKey: NOFAURJUBSLCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1-[2-(naphthalen-1-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1-[2-(naphthalen-1-ylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
• 别名: N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-1-[2-(1-naphthylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6469652
• LogD (pH = 7.4): 2.4040923
• Log P: 3.4924033
• 摩尔折射率: 171.0604 cm^3
• 极化性: 65.63948 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.59
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 8