2-cyclopentyl-1-[4-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 415763
• 分子式: C30H42N2O3
• 平均质量: 478.66608
• 单一同位素质量: 478.31954321
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN(C(C)C)C)OC)CC1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C(c1ccccc1)C1CCCC1)CN(C(C)C)C
• InChI: InChI=1S/C30H42N2O3/c1-22(2)31(3)21-23-14-15-27(34-4)28(20-23)35-26-16-18-32(19-17-26)30(33)29(25-12-8-9-13-25)24-10-6-5-7-11-24/h5-7,10-11,14-15,20,22,25-26,29H,8-9,12-13,16-19,21H2,1-4H3
• InChIKey: MIFLNCUELKSQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[4-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[4-(5-{[isopropyl(methyl)amino]methyl}-2-methoxyphenoxy)piperidin-1-yl]-2-phenylethanone
• 别名: N-[3-({1-[cyclopentyl(phenyl)acetyl]-4-piperidinyl}oxy)-4-methoxybenzyl]-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8932204
• LogD (pH = 7.4): 3.412892
• Log P: 5.160709
• 摩尔折射率: 142.2626 cm^3
• 极化性: 55.713623 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7