N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 844752
• 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)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H38N2O3/c1-29-23-9-4-6-21(16-23)17-25(28)27(19-24-10-5-15-30-24)18-20-11-13-26(14-12-20)22-7-2-3-8-22/h4,6,9,16,20,22,24H,2-3,5,7-8,10-15,17-19H2,1H3
• InChIKey: QYFRNLZCTXPFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(3-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: 47.233574 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: -3.66
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7