1-[3-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 412615
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2cc(C(=O)C)ccc2)CCC1)C1CCCCC1
• Canonical SMILES: CC(=O)c1cccc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C27H37N3O/c1-22(31)26-11-5-8-23(16-26)18-29(19-24-9-6-14-28-17-24)20-25-10-7-15-30(21-25)27-12-3-2-4-13-27/h5-6,8-9,11,14,16-17,25,27H,2-4,7,10,12-13,15,18-21H2,1H3
• InChIKey: RLSCGFZRGRIAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenyl]ethanone
• 别名: 1-(3-{[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060509
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.006907213
• LogD (pH = 7.4): 1.7757616
• Log P: 4.307325
• 摩尔折射率: 128.6437 cm^3
• 极化性: 50.17651 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8