N,N-dimethyl-1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 485596
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4nc(ccc4)C)CC3)CC2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C24H39N5O/c1-19-5-4-6-21(25-19)17-27-12-9-22(10-13-27)28-14-7-20(8-15-28)24(30)29-16-11-23(18-29)26(2)3/h4-6,20,22-23H,7-18H2,1-3H3
• InChIKey: KEVAWTFLFXTJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-({1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidin-4-yl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.491617
• LogD (pH = 7.4): -3.1341903
• Log P: 0.6169849
• 摩尔折射率: 122.5474 cm^3
• 极化性: 47.95052 Å^3
• 极化表面积: 42.92 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: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -0.53
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 4