2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(diethylamino)ethyl]-5-methoxybenzamide

• ChemBase编号: 484010
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)CC
• InChI: InChI=1S/C24H39N3O3/c1-4-26(5-2)17-14-25-24(28)22-18-21(29-3)10-11-23(22)30-20-12-15-27(16-13-20)19-8-6-7-9-19/h10-11,18-20H,4-9,12-17H2,1-3H3,(H,25,28)
• InChIKey: FDFOWLDUZSPADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(diethylamino)ethyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(diethylamino)ethyl]-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[2-(diethylamino)ethyl]-5-methoxybenzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.7109785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7484238
• LogD (pH = 7.4): -0.8548208
• Log P: 2.845988
• 摩尔折射率: 122.3401 cm^3
• 极化性: 47.41527 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.56
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6