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

• ChemBase编号: 480380
• 分子式: C29H37N3O2
• 平均质量: 459.62298
• 单一同位素质量: 459.28857744
• SMILES: N(C(C1CCN(Cc2cc(c(cc2)O)OCC)CC1)Cc1ccccc1)(Cc1cnccc1)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)C(N(Cc1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H37N3O2/c1-3-34-29-19-24(11-12-28(29)33)22-32-16-13-26(14-17-32)27(18-23-8-5-4-6-9-23)31(2)21-25-10-7-15-30-20-25/h4-12,15,19-20,26-27,33H,3,13-14,16-18,21-22H2,1-2H3
• InChIKey: LYCIBZJCNJRFFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1860895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4342386
• LogD (pH = 7.4): 1.374573
• Log P: 4.31245
• 摩尔折射率: 139.556 cm^3
• 极化性: 54.28228 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.01
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8