N-[3-(dimethylamino)propyl]-N-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-amine

• ChemBase编号: 540651
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)c1cccc2c1NCCC2)C)C
• InChI: InChI=1S/C21H34N4O/c1-23(2)13-7-14-24(3)18-10-6-15-25(16-18)21(26)19-11-4-8-17-9-5-12-22-20(17)19/h4,8,11,18,22H,5-7,9-10,12-16H2,1-3H3
• InChIKey: SZNGHOKDMQFBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-[1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-piperidinyl]-1,3-propanediamine

理论计算性质

JChem

• Acid pKa: 19.351631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9169338
• LogD (pH = 7.4): -0.30441386
• Log P: 2.4412868
• 摩尔折射率: 111.149 cm^3
• 极化性: 41.6067 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.7
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6