N-(3-methoxypropyl)-1-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 552246
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc2c(n1C)cccc2)CN(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H30N4O/c1-21-12-9-16(10-13-21)23(11-6-14-24-3)15-19-20-17-7-4-5-8-18(17)22(19)2/h4-5,7-8,16H,6,9-15H2,1-3H3
• InChIKey: QXYJACFUOCHUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-amine
• 别名: N-(3-methoxypropyl)-1-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9355378
• LogD (pH = 7.4): -0.36917233
• Log P: 1.5375336
• 摩尔折射率: 99.0949 cm^3
• 极化性: 39.71574 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.8
• LOG S: -2.99
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7