N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 400974
• 分子式: C25H38N2O3
• 平均质量: 414.58082
• 单一同位素质量: 414.28824309
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)C1CCCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H38N2O3/c1-29-23-10-8-20(9-11-23)17-25(28)27(19-24-7-4-16-30-24)18-21-12-14-26(15-13-21)22-5-2-3-6-22/h8-11,21-22,24H,2-7,12-19H2,1H3
• InChIKey: GOUNFHCRMUQGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(4-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10013304
• LogD (pH = 7.4): 0.85385114
• Log P: 3.3544302
• 摩尔折射率: 120.3814 cm^3
• 极化性: 47.233547 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.67
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7