(1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}ethyl)dimethylamine

• ChemBase编号: 750208
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: c1(ncc(CN2CCC(C(N(C)C)C)CC2)cn1)C1CCCCC1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1)C)C
• InChI: InChI=1S/C20H34N4/c1-16(23(2)3)18-9-11-24(12-10-18)15-17-13-21-20(22-14-17)19-7-5-4-6-8-19/h13-14,16,18-19H,4-12,15H2,1-3H3
• InChIKey: ZEQQIKNENORUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}ethyl)dimethylamine
• IUPAC传统名: (1-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}ethyl)dimethylamine
• 别名: (1-{1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-4-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8022957
• LogD (pH = 7.4): -0.21604128
• Log P: 3.3355603
• 摩尔折射率: 101.7795 cm^3
• 极化性: 39.54154 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.74
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5