1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-4-(cyclopropylmethyl)piperazine

• ChemBase编号: 508135
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: c1(C(=O)N2CCN(CC3CC3)CC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCN(CC1)CC1CC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H39N3O3/c1-31-23-8-9-25(32-22-10-12-28(13-11-22)21-4-2-3-5-21)24(18-23)26(30)29-16-14-27(15-17-29)19-20-6-7-20/h8-9,18,20-22H,2-7,10-17,19H2,1H3
• InChIKey: XRSUHWNYTNDMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-4-(cyclopropylmethyl)piperazine
• IUPAC传统名: 1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-4-(cyclopropylmethyl)piperazine
• 别名: 1-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-4-(cyclopropylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3519602
• LogD (pH = 7.4): 0.5859261
• Log P: 2.9651005
• 摩尔折射率: 127.7126 cm^3
• 极化性: 49.640663 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.12
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6