N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-phenylpropanamide

• ChemBase编号: 575590
• 分子式: C29H38N2O2
• 平均质量: 446.62422
• 单一同位素质量: 446.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCc2ccccc2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C29H38N2O2/c32-29(13-12-23-7-2-1-3-8-23)31(22-28-11-6-18-33-28)21-24-14-16-30(17-15-24)27-19-25-9-4-5-10-26(25)20-27/h1-5,7-10,24,27-28H,6,11-22H2
• InChIKey: VAUUHZFZKNGGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-phenyl-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.323582
• LogD (pH = 7.4): 2.5896678
• Log P: 4.714758
• 摩尔折射率: 134.4534 cm^3
• 极化性: 52.339565 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8