N-benzyl-N-methyl-1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-amine

• ChemBase编号: 390594
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)c2cc3c(N(CCC3)C)cc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccc2c(c1)CCCN2C)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-25-14-6-10-20-16-21(12-13-23(20)25)24(28)27-15-7-11-22(18-27)26(2)17-19-8-4-3-5-9-19/h3-5,8-9,12-13,16,22H,6-7,10-11,14-15,17-18H2,1-2H3
• InChIKey: ANXOLRBNGGJMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0133197
• LogD (pH = 7.4): 2.7102838
• Log P: 4.0724216
• 摩尔折射率: 117.1119 cm^3
• 极化性: 44.160393 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.25
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4