N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 436823
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N(C(=O)c1nc(ccc1)C)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O2/c1-20-6-4-10-26(28-20)27(31)30(19-25-9-5-15-32-25)18-21-11-13-29(14-12-21)24-16-22-7-2-3-8-23(22)17-24/h2-4,6-8,10,21,24-25H,5,9,11-19H2,1H3
• InChIKey: CCJXSXRAGYSBGU-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}-6-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-6-methyl-N-(tetrahydro-2-furanylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19830957
• LogD (pH = 7.4): 1.4644809
• Log P: 3.5895722
• 摩尔折射率: 127.8636 cm^3
• 极化性: 49.289825 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: 3.28
• LOG S: -4.51
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6