2-(3-{[methyl({[1-(propan-2-yl)piperidin-3-yl]methyl})amino]methyl}phenyl)ethan-1-amine

• ChemBase编号: 862903
• 分子式: C19H33N3
• 平均质量: 303.48542
• 单一同位素质量: 303.26744807
• SMILES: N1(CC(CN(Cc2cc(ccc2)CCN)C)CCC1)C(C)C
• Canonical SMILES: NCCc1cccc(c1)CN(CC1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C19H33N3/c1-16(2)22-11-5-8-19(15-22)14-21(3)13-18-7-4-6-17(12-18)9-10-20/h4,6-7,12,16,19H,5,8-11,13-15,20H2,1-3H3
• InChIKey: OGVNLJAHNQVZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl({[1-(propan-2-yl)piperidin-3-yl]methyl})amino]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-[3-({[(1-isopropylpiperidin-3-yl)methyl](methyl)amino}methyl)phenyl]ethanamine
• 别名: 2-(3-{[[(1-isopropyl-3-piperidinyl)methyl](methyl)amino]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -6.176825
• LogD (pH = 7.4): -3.037225
• Log P: 2.6314187
• 摩尔折射率: 97.1668 cm^3
• 极化性: 38.115665 Å^3
• 极化表面积: 32.5 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.91
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 7