3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 525302
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H29N3O3/c27-23(25-16-20-2-1-9-24-15-20)6-4-18-7-10-26(11-8-18)17-19-3-5-21-22(14-19)29-13-12-28-21/h1-3,5,9,14-15,18H,4,6-8,10-13,16-17H2,(H,25,27)
• InChIKey: MHKJBBZHXMYPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.424304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9454024
• LogD (pH = 7.4): 0.8641247
• Log P: 2.05759
• 摩尔折射率: 112.2907 cm^3
• 极化性: 43.745564 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.37
• LOG S: -3.45
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7