2-(2H-1,3-benzodioxol-5-yl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 364983
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H35N3O3/c31-27(15-21-10-11-25-26(14-21)33-20-32-25)30(17-22-6-4-12-28-16-22)19-23-7-5-13-29(18-23)24-8-2-1-3-9-24/h4,6,10-12,14,16,23-24H,1-3,5,7-9,13,15,17-20H2
• InChIKey: BHOBKDNBDLHGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18318342
• LogD (pH = 7.4): 1.1420707
• Log P: 3.709672
• 摩尔折射率: 128.3883 cm^3
• 极化性: 50.382515 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.35
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7