4-{1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carbonyl}piperazine-1-carbaldehyde

• ChemBase编号: 323384
• 分子式: C24H26N4O4S
• 平均质量: 466.55264
• 单一同位素质量: 466.16747633
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C=O)CC2)CC1)Cc1sccc1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C24H26N4O4S/c29-16-25-10-12-27(13-11-25)22(30)17-6-8-26(9-7-17)20-5-1-4-19-21(20)24(32)28(23(19)31)15-18-3-2-14-33-18/h1-5,14,16-17H,6-13,15H2
• InChIKey: SXKXSBLLQVQEBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carbonyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]piperidine-4-carbonyl}piperazine-1-carbaldehyde
• 别名: 4-({1-[1,3-dioxo-2-(2-thienylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-4-piperidinyl}carbonyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4012119
• LogD (pH = 7.4): 1.4013313
• Log P: 1.4013329
• 摩尔折射率: 125.9709 cm^3
• 极化性: 46.657104 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.06
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4