2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[4-(pyridin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 661525
• 分子式: C31H31N5O5
• 平均质量: 553.60834
• 单一同位素质量: 553.23251912
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3ncccc3)CC2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H31N5O5/c37-29(35-16-14-34(15-17-35)27-6-1-2-11-32-27)22-9-12-33(13-10-22)24-5-3-4-23-28(24)31(39)36(30(23)38)19-21-7-8-25-26(18-21)41-20-40-25/h1-8,11,18,22H,9-10,12-17,19-20H2
• InChIKey: KXSKYYREYCGDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[4-(pyridin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[4-(pyridin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.3342352
• LogD (pH = 7.4): 3.159457
• Log P: 3.2013946
• 摩尔折射率: 153.7223 cm^3
• 极化性: 57.20678 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.85
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5