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

• ChemBase编号: 421594
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N(C(=O)c1cnccc1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1cccnc1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N3O2/c30-26(23-7-3-11-27-17-23)29(19-25-8-4-14-31-25)18-20-9-12-28(13-10-20)24-15-21-5-1-2-6-22(21)16-24/h1-3,5-7,11,17,20,24-25H,4,8-10,12-16,18-19H2
• InChIKey: KJNWHVLLYGEEOV-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)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32375845
• LogD (pH = 7.4): 0.94719887
• Log P: 3.0723517
• 摩尔折射率: 123.6441 cm^3
• 极化性: 47.51869 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.03
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6