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

• ChemBase编号: 316299
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H37N3O3/c1-25-12-9-21(10-13-25)26(2)24(28)8-6-19-4-3-11-27(17-19)18-20-5-7-22-23(16-20)30-15-14-29-22/h5,7,16,19,21H,3-4,6,8-15,17-18H2,1-2H3
• InChIKey: PTDDOGBFYNNDQJ-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-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.832617
• LogD (pH = 7.4): -0.3269606
• Log P: 1.8792253
• 摩尔折射率: 120.1058 cm^3
• 极化性: 46.901165 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 2.17
• LOG S: -1.75
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6