N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 492861
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1ccc(cc1)OCCNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCOc1ccc(cc1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C27H29N3O4/c31-27(21-8-11-25-26(16-21)34-19-33-25)29-13-15-32-23-9-6-20(7-10-23)18-30-14-2-1-5-24(30)22-4-3-12-28-17-22/h3-4,6-12,16-17,24H,1-2,5,13-15,18-19H2,(H,29,31)
• InChIKey: KBQMZXYECHFBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[2-(4-{[2-(3-pyridinyl)-1-piperidinyl]methyl}phenoxy)ethyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.588529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9648713
• LogD (pH = 7.4): 2.7373252
• Log P: 3.6731758
• 摩尔折射率: 129.1628 cm^3
• 极化性: 50.112125 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.58
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8