N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 689467
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NC2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC1CCOC(C1)(C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H35N3O4/c1-27(2)16-22(11-14-34-27)29-21-9-12-30(13-10-21)23-6-4-20(5-7-23)26(31)28-17-19-3-8-24-25(15-19)33-18-32-24/h3-8,15,21-22,29H,9-14,16-18H2,1-2H3,(H,28,31)
• InChIKey: OBSZADGIRXDJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.680736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.42973068
• LogD (pH = 7.4): -0.064458005
• Log P: 2.8054087
• 摩尔折射率: 132.5301 cm^3
• 极化性: 51.055576 Å^3
• 极化表面积: 72.06 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: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -5.47
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6