2-methoxy-6-[(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 606421
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: c1(c(c(OC)ccc1)O)CN1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cccc(c1O)OC)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H39N3O3/c1-35-19-18-33(22-25-10-7-15-31-21-25)28(20-24-8-4-3-5-9-24)26-13-16-32(17-14-26)23-27-11-6-12-29(36-2)30(27)34/h3-12,15,21,26,28,34H,13-14,16-20,22-23H2,1-2H3
• InChIKey: OTASOKXBDZEIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-methoxy-6-[(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• 别名: 2-methoxy-6-[(4-{1-[(2-methoxyethyl)(3-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.398453
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2127478
• LogD (pH = 7.4): 0.49518204
• Log P: 3.3315277
• 摩尔折射率: 145.8509 cm^3
• 极化性: 56.79575 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: 4.05
• LOG S: -2.63
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10