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

• ChemBase编号: 475366
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H32N4O3/c30-25(20-6-7-23-24(14-20)32-18-31-23)27-15-19-4-3-11-29(16-19)22-8-12-28(13-9-22)17-21-5-1-2-10-26-21/h1-2,5-7,10,14,19,22H,3-4,8-9,11-13,15-18H2,(H,27,30)
• InChIKey: JOBFKXSJSIURPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616141
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1267018
• LogD (pH = 7.4): -0.6008972
• Log P: 1.8148379
• 摩尔折射率: 123.3549 cm^3
• 极化性: 48.01098 Å^3
• 极化表面积: 66.93 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: 1.41
• LOG S: -3.2
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6