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

• ChemBase编号: 645734
• 分子式: C29H34N2O2
• 平均质量: 442.59246
• 单一同位素质量: 442.26202834
• SMILES: N(C(=O)c1cc(C#C)ccc1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H34N2O2/c1-2-22-7-5-10-26(17-22)29(32)31(21-28-11-6-16-33-28)20-23-12-14-30(15-13-23)27-18-24-8-3-4-9-25(24)19-27/h1,3-5,7-10,17,23,27-28H,6,11-16,18-21H2
• InChIKey: VGWCGAXKAWYUSW-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}-3-ethynyl-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-ethynyl-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-ethynyl-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0496836
• LogD (pH = 7.4): 2.3157692
• Log P: 4.4408593
• 摩尔折射率: 130.9733 cm^3
• 极化性: 51.00362 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.15
• LOG S: -6.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7