1-[4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 612965
• 分子式: C25H35N3OS
• 平均质量: 425.6299
• 单一同位素质量: 425.25008376
• SMILES: c1(scc(c1)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H35N3OS/c1-20(29)25-13-23(19-30-25)17-27(15-21-7-5-11-26-14-21)16-22-8-6-12-28(18-22)24-9-3-2-4-10-24/h5,7,11,13-14,19,22,24H,2-4,6,8-10,12,15-18H2,1H3
• InChIKey: LPPZCECTZLGPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913754
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2879248
• LogD (pH = 7.4): 1.7442855
• Log P: 4.2202063
• 摩尔折射率: 125.5336 cm^3
• 极化性: 48.804573 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: 3.91
• LOG S: -2.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8