2-({4-[4-(3-cyclohexylpyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 626284
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CC(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C28H37N3O2/c32-28(31-19-13-24(20-31)22-6-2-1-3-7-22)23-9-11-26(12-10-23)33-27-14-17-30(18-15-27)21-25-8-4-5-16-29-25/h4-5,8-12,16,22,24,27H,1-3,6-7,13-15,17-21H2
• InChIKey: LXLQMACMPUZGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(3-cyclohexylpyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[4-(3-cyclohexylpyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 2-[(4-{4-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]phenoxy}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4392548
• LogD (pH = 7.4): 3.9040074
• Log P: 4.1009836
• 摩尔折射率: 131.9406 cm^3
• 极化性: 51.34172 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.85
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6