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

• ChemBase编号: 553575
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O/c27-23(25-17-19-4-3-11-24-16-19)8-7-18-9-12-26(13-10-18)22-14-20-5-1-2-6-21(20)15-22/h1-6,11,16,18,22H,7-10,12-15,17H2,(H,25,27)
• InChIKey: RCNLRRMXRYBREG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.559358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5980495
• LogD (pH = 7.4): 0.3973487
• Log P: 2.9327743
• 摩尔折射率: 109.0681 cm^3
• 极化性: 42.25785 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6