1-(1-{[3-(2-aminoethyl)phenyl]methyl}piperidin-4-yl)-3-methylbutan-1-ol

• ChemBase编号: 597397
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(Cc2cc(ccc2)CCN)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C19H32N2O/c1-15(2)12-19(22)18-7-10-21(11-8-18)14-17-5-3-4-16(13-17)6-9-20/h3-5,13,15,18-19,22H,6-12,14,20H2,1-2H3
• InChIKey: JVKVXKHAZPCASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(2-aminoethyl)phenyl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{[3-(2-aminoethyl)phenyl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-{1-[3-(2-aminoethyl)benzyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3631282
• LogD (pH = 7.4): -1.0043751
• Log P: 2.7784178
• 摩尔折射率: 94.4638 cm^3
• 极化性: 37.17086 Å^3
• 极化表面积: 49.49 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: 2
• Log P: 2.58
• LOG S: -2.62
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 7