N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 478913
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)c2cc3c(N(CCC3)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCN2C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O/c1-27-12-4-8-20-14-21(10-11-24(20)27)25(29)26-22-9-5-13-28(17-22)23-15-18-6-2-3-7-19(18)16-23/h2-3,6-7,10-11,14,22-23H,4-5,8-9,12-13,15-17H2,1H3,(H,26,29)
• InChIKey: SMVYSSZQLYIFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1-methyl-1,2,3,4-tetrahydro-6-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.83138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2278241
• LogD (pH = 7.4): 2.9451344
• Log P: 4.237062
• 摩尔折射率: 119.95 cm^3
• 极化性: 45.11303 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.03
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3