2-methoxy-5-[(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 339931
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: N(C(C1CCN(Cc2cc(c(cc2)OC)O)CC1)Cc1ccccc1)(Cc1cnccc1)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(CC1)C(N(Cc1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H35N3O2/c1-30(20-24-9-6-14-29-19-24)26(17-22-7-4-3-5-8-22)25-12-15-31(16-13-25)21-23-10-11-28(33-2)27(32)18-23/h3-11,14,18-19,25-26,32H,12-13,15-17,20-21H2,1-2H3
• InChIKey: QUXKBBLLIDBBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-methoxy-5-[(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• 别名: 2-methoxy-5-[(4-{1-[methyl(3-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 10.149685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5854928
• LogD (pH = 7.4): 1.2464695
• Log P: 3.927105
• 摩尔折射率: 134.8074 cm^3
• 极化性: 52.43672 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: 4.0
• LOG S: -3.23
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8