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

• ChemBase编号: 632598
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCc2nccnc2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CCc1cnccn1
• InChI: InChI=1S/C27H36N4O2/c32-27(8-7-24-18-28-11-12-29-24)31(20-26-6-3-15-33-26)19-21-9-13-30(14-10-21)25-16-22-4-1-2-5-23(22)17-25/h1-2,4-5,11-12,18,21,25-26H,3,6-10,13-17,19-20H2
• InChIKey: GZHHYKMUKNZXIZ-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-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyrazin-2-yl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(2-pyrazinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2378513
• LogD (pH = 7.4): 0.028238848
• Log P: 2.1533291
• 摩尔折射率: 129.7158 cm^3
• 极化性: 50.520824 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.08
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8