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

• ChemBase编号: 316097
• 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)cccc2N1CCC(C(=O)N2CCN(c3cc(OC)ccc3)CC2)CC1)Cc1cscc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C30H32N4O4S/c1-38-24-5-2-4-23(18-24)31-13-15-33(16-14-31)28(35)22-8-11-32(12-9-22)26-7-3-6-25-27(26)30(37)34(29(25)36)19-21-10-17-39-20-21/h2-7,10,17-18,20,22H,8-9,11-16,19H2,1H3
• InChIKey: GSOWGEADLQLRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(3-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): 3.8236902
• LogD (pH = 7.4): 3.824141
• Log P: 3.8241467
• 摩尔折射率: 153.3678 cm^3
• 极化性: 56.799274 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: 3.42
• LOG S: -6.41
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5