N-benzyl-N-ethyl-1-[(1-ethylpiperidin-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 442164
• 分子式: C22H37N3
• 平均质量: 343.54928
• 单一同位素质量: 343.2987482
• SMILES: N1(CC2CN(CCC2)CC)CCC(N(Cc2ccccc2)CC)CC1
• Canonical SMILES: CCN(C1CCN(CC1)CC1CCCN(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C22H37N3/c1-3-23-14-8-11-21(17-23)18-24-15-12-22(13-16-24)25(4-2)19-20-9-6-5-7-10-20/h5-7,9-10,21-22H,3-4,8,11-19H2,1-2H3
• InChIKey: FRSCUQNEBUANQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-1-[(1-ethylpiperidin-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-benzyl-N-ethyl-1-[(1-ethylpiperidin-3-yl)methyl]piperidin-4-amine
• 别名: N-benzyl-N-ethyl-1-[(1-ethyl-3-piperidinyl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.830761
• LogD (pH = 7.4): -1.8251021
• Log P: 3.1840281
• 摩尔折射率: 109.7193 cm^3
• 极化性: 42.996693 Å^3
• 极化表面积: 9.72 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: 0
• Log P: 3.77
• LOG S: -3.92
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7