3-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-N-methylpyridin-2-amine

• ChemBase编号: 314956
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: C(=O)(N1CC(N(CCCN(C)C)C)CCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C18H31N5O/c1-19-17-16(9-5-10-20-17)18(24)23-13-6-8-15(14-23)22(4)12-7-11-21(2)3/h5,9-10,15H,6-8,11-14H2,1-4H3,(H,19,20)
• InChIKey: DLXFKSUOOCYUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-N-methylpyridin-2-amine
• IUPAC传统名: 3-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-N-methylpyridin-2-amine
• 别名: N,N,N'-trimethyl-N'-(1-{[2-(methylamino)-3-pyridinyl]carbonyl}-3-piperidinyl)-1,3-propanediamine

理论计算性质

JChem

• Acid pKa: 19.861843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2401495
• LogD (pH = 7.4): -1.4156733
• Log P: 1.3336148
• 摩尔折射率: 101.395 cm^3
• 极化性: 37.82658 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.76
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7