5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 634302
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)c1cnc(cc1)N
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1ccc(nc1)N)C
• InChI: InChI=1S/C18H29N5O/c1-14(22-11-9-21(2)10-12-22)15-5-7-23(8-6-15)18(24)16-3-4-17(19)20-13-16/h3-4,13-15H,5-12H2,1-2H3,(H2,19,20)
• InChIKey: NPAFSMLURGJYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: 5-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9493208
• LogD (pH = 7.4): -1.352953
• Log P: 0.5701989
• 摩尔折射率: 98.5248 cm^3
• 极化性: 37.0965 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.9
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3