3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 620197
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33N3O/c1-27(16-13-23-10-4-5-14-26-23)25(29)12-11-20-7-6-15-28(19-20)24-17-21-8-2-3-9-22(21)18-24/h2-5,8-10,14,20,24H,6-7,11-13,15-19H2,1H3
• InChIKey: VESBSXZJLRQDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0845147
• LogD (pH = 7.4): 1.2640013
• Log P: 3.5528886
• 摩尔折射率: 118.065 cm^3
• 极化性: 45.95052 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7