1-{4-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 731040
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(C(=O)C)CCC(N(CC2(N3CCCCC3)CCCCC2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C20H37N3O/c1-18(24)22-15-9-19(10-16-22)21(2)17-20(11-5-3-6-12-20)23-13-7-4-8-14-23/h19H,3-17H2,1-2H3
• InChIKey: RYWPJYXJGMTAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7252529
• LogD (pH = 7.4): -1.170055
• Log P: 2.03592
• 摩尔折射率: 100.7753 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.65
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4