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

• ChemBase编号: 440115
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: COc1ncccc1C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O3/c1-32-26-25(9-4-12-28-26)27(31)30(19-24-8-5-15-33-24)18-20-10-13-29(14-11-20)23-16-21-6-2-3-7-22(21)17-23/h2-4,6-7,9,12,20,23-24H,5,8,10-11,13-19H2,1H3
• InChIKey: JKQACDHXTKLWKI-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}-2-methoxy-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-2-methoxy-N-(tetrahydro-2-furanylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11789847
• LogD (pH = 7.4): 1.3840469
• Log P: 3.5091379
• 摩尔折射率: 130.4208 cm^3
• 极化性: 50.03944 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.7
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6