(3R)-1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-3-methylpiperazine

• ChemBase编号: 314185
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(C(=O)N2C[C@H](NCC2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCN[C@@H](C1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N3O3/c1-17-16-26(14-11-24-17)23(27)21-15-20(28-2)7-8-22(21)29-19-9-12-25(13-10-19)18-5-3-4-6-18/h7-8,15,17-19,24H,3-6,9-14,16H2,1-2H3/t17-/m1/s1
• InChIKey: QLQOEIGVKRHCEM-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-3-methylpiperazine
• IUPAC传统名: (3R)-1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-3-methylpiperazine
• 别名: (3R)-1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-3-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5044603
• LogD (pH = 7.4): -0.457866
• Log P: 2.2180505
• 摩尔折射率: 114.8947 cm^3
• 极化性: 44.844498 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.78
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5