6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridine-2-carbonitrile

• ChemBase编号: 357537
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(c2nc(C#N)ccc2)CCN(CC2CCN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C19H29N5O/c1-25-14-13-22-7-5-17(6-8-22)16-23-9-11-24(12-10-23)19-4-2-3-18(15-20)21-19/h2-4,17H,5-14,16H2,1H3
• InChIKey: XPZKHDPEZPDJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridine-2-carbonitrile
• IUPAC传统名: 6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridine-2-carbonitrile
• 别名: 6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.862905
• LogD (pH = 7.4): -0.5832778
• Log P: 1.9875722
• 摩尔折射率: 101.3555 cm^3
• 极化性: 38.63459 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.93
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6