4-[4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 671912
• 分子式: C29H39N3O
• 平均质量: 445.63946
• 单一同位素质量: 445.30931288
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2ccc(C#CCCO)cc2)CCC1)C1CCCCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C29H39N3O/c33-19-5-4-8-25-13-15-26(16-14-25)21-31(22-27-9-6-17-30-20-27)23-28-10-7-18-32(24-28)29-11-2-1-3-12-29/h6,9,13-17,20,28-29,33H,1-3,5,7,10-12,18-19,21-24H2
• InChIKey: UVSALJDSJMSZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-(4-{[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.5964155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45331818
• LogD (pH = 7.4): 1.4647492
• Log P: 4.744833
• 摩尔折射率: 135.4437 cm^3
• 极化性: 53.325493 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.88
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 10