N-cyclopropyl-3-[1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 360646
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1cc2c(N(CCC2)C)cc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C22H31N3O2/c1-24-12-2-3-17-15-18(5-8-20(17)24)22(27)25-13-10-16(11-14-25)4-9-21(26)23-19-6-7-19/h5,8,15-16,19H,2-4,6-7,9-14H2,1H3,(H,23,26)
• InChIKey: DPVWBZSEQUZFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-{1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.537404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4475727
• LogD (pH = 7.4): 2.4522579
• Log P: 2.452318
• 摩尔折射率: 108.7571 cm^3
• 极化性: 40.865963 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.46
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5