N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1-propylpiperidin-4-amine

• ChemBase编号: 479342
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: C(c1c(C)cccc1)(NC1CCN(CC1)CCC)c1ccncc1
• Canonical SMILES: CCCN1CCC(CC1)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C21H29N3/c1-3-14-24-15-10-19(11-16-24)23-21(18-8-12-22-13-9-18)20-7-5-4-6-17(20)2/h4-9,12-13,19,21,23H,3,10-11,14-16H2,1-2H3
• InChIKey: NFMCAEKBWHNJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1-propylpiperidin-4-amine
• IUPAC传统名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1-propylpiperidin-4-amine
• 别名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1-propylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4442018
• LogD (pH = 7.4): 0.9720999
• Log P: 3.5177202
• 摩尔折射率: 101.1968 cm^3
• 极化性: 39.752106 Å^3
• 极化表面积: 28.16 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -1.75
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 6