4-{3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 864775
• 分子式: C30H32N4O4S
• 平均质量: 544.66448
• 单一同位素质量: 544.21442652
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(OC)cccc3)CC2)CCC1)Cc1sccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C30H32N4O4S/c1-38-26-12-3-2-10-24(26)31-14-16-32(17-15-31)28(35)21-7-5-13-33(19-21)25-11-4-9-23-27(25)30(37)34(29(23)36)20-22-8-6-18-39-22/h2-4,6,8-12,18,21H,5,7,13-17,19-20H2,1H3
• InChIKey: KNCNJXOYMOUZQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(2-thienylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1122255
• LogD (pH = 7.4): 4.11249
• Log P: 4.1124935
• 摩尔折射率: 152.9979 cm^3
• 极化性: 56.80287 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -7.18
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5