3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 748162
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H31N3O4/c1-27(14-11-21-6-2-3-12-26-21)24(29)10-7-19-5-4-13-28(18-19)25(30)20-8-9-22-23(17-20)32-16-15-31-22/h2-3,6,8-9,12,17,19H,4-5,7,10-11,13-16,18H2,1H3
• InChIKey: ACLUVOXSFQDMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9903264
• LogD (pH = 7.4): 2.0337157
• Log P: 2.0343
• 摩尔折射率: 121.6167 cm^3
• 极化性: 46.908768 Å^3
• 极化表面积: 71.97 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: 1.59
• LOG S: -3.95
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7