N,1-dimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 610665
• 分子式: C17H35N3
• 平均质量: 281.4799
• 单一同位素质量: 281.28309814
• SMILES: N1(CC(C)C)CCC(CN(C2CCN(CC2)C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)CN(C1CCN(CC1)C)C)C
• InChI: InChI=1S/C17H35N3/c1-15(2)13-20-11-5-16(6-12-20)14-19(4)17-7-9-18(3)10-8-17/h15-17H,5-14H2,1-4H3
• InChIKey: KSFSXLHMJANYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}piperidin-4-amine
• 别名: N-[(1-isobutyl-4-piperidinyl)methyl]-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -6.7044225
• LogD (pH = 7.4): -4.0775905
• Log P: 1.9486856
• 摩尔折射率: 89.4525 cm^3
• 极化性: 35.209312 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -1.99
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5