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

• ChemBase编号: 697029
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: c1(CN2CCC(C(N(Cc3cnccc3)CCOC)Cc3ccccc3)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cc(OC)ccc1O)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H39N3O3/c1-35-18-17-33(22-25-9-6-14-31-21-25)29(19-24-7-4-3-5-8-24)26-12-15-32(16-13-26)23-27-20-28(36-2)10-11-30(27)34/h3-11,14,20-21,26,29,34H,12-13,15-19,22-23H2,1-2H3
• InChIKey: AOMDZXOTIQBJCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.009517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2206523
• LogD (pH = 7.4): 0.48936272
• Log P: 3.3533075
• 摩尔折射率: 145.8509 cm^3
• 极化性: 56.79327 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.3
• LOG S: -2.72
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10