N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 819984
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cc3c(OCO3)cc2)CCC1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H29N3O6/c31-25(28-13-17-8-9-22-23(12-17)36-16-35-22)18-4-2-10-29(14-18)21-7-1-6-20-24(21)27(33)30(26(20)32)15-19-5-3-11-34-19/h1,6-9,12,18-19H,2-5,10-11,13-16H2,(H,28,31)
• InChIKey: XIDRCLFGCVGRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]piperidine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.770713
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4371514
• LogD (pH = 7.4): 2.4371896
• Log P: 2.43719
• 摩尔折射率: 132.2211 cm^3
• 极化性: 49.932003 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.16
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6