1-[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-2-yl)piperazine

• ChemBase编号: 679778
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C29H40N4O3/c1-29(2)21-24(11-19-35-29)28(34)33-13-9-25(10-14-33)36-26-7-5-6-23(20-26)22-31-15-17-32(18-16-31)27-8-3-4-12-30-27/h3-8,12,20,24-25H,9-11,13-19,21-22H2,1-2H3
• InChIKey: FMISPHXMPYVPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-2-yl)piperazine
• 别名: 1-[3-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}oxy)benzyl]-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1685284
• LogD (pH = 7.4): 2.930659
• Log P: 3.243854
• 摩尔折射率: 143.2991 cm^3
• 极化性: 55.22625 Å^3
• 极化表面积: 58.14 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -4.95
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6