4-methoxy-2-[(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 525527
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: c1(CN2CCC(C(N(Cc3cnccc3)C)Cc3ccccc3)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(Cc1cccnc1)C)Cc1ccccc1)O
• InChI: InChI=1S/C28H35N3O2/c1-30(20-23-9-6-14-29-19-23)27(17-22-7-4-3-5-8-22)24-12-15-31(16-13-24)21-25-18-26(33-2)10-11-28(25)32/h3-11,14,18-19,24,27,32H,12-13,15-17,20-21H2,1-2H3
• InChIKey: IGHFOBLTSHTJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-[(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 4-methoxy-2-[(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• 别名: 4-methoxy-2-[(4-{1-[methyl(3-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.595657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2070622
• LogD (pH = 7.4): 0.36377633
• Log P: 3.351172
• 摩尔折射率: 134.8074 cm^3
• 极化性: 52.434464 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -3.61
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8