4,6-dimethyl-2-{[1-(1-methylpiperidin-4-yl)piperidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 378586
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(c(c(cc(n1)C)C)C#N)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1NC1CCCN(C1)C1CCN(CC1)C)C
• InChI: InChI=1S/C19H29N5/c1-14-11-15(2)21-19(18(14)12-20)22-16-5-4-8-24(13-16)17-6-9-23(3)10-7-17/h11,16-17H,4-10,13H2,1-3H3,(H,21,22)
• InChIKey: MPRVFJDVMJHDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{[1-(1-methylpiperidin-4-yl)piperidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{[1-(1-methylpiperidin-4-yl)piperidin-3-yl]amino}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-[(1'-methyl-1,4'-bipiperidin-3-yl)amino]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.4334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9870195
• LogD (pH = 7.4): -0.30015367
• Log P: 1.834712
• 摩尔折射率: 100.4441 cm^3
• 极化性: 37.79075 Å^3
• 极化表面积: 55.19 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: 3.11
• LOG S: -3.5
• 极化表面积: 55.19 Å^2
• 可自由旋转的化学键: 3