2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-2-ylmethyl)-N-propylbenzamide

• ChemBase编号: 432034
• 分子式: C26H40N2O4
• 平均质量: 444.6068
• 单一同位素质量: 444.29880777
• SMILES: c1(C(=O)N(CC2OCCC2)CCC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: CCCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)CC1CCCO1
• InChI: InChI=1S/C26H40N2O4/c1-3-14-28(19-23-9-6-17-31-23)26(29)24-18-22(30-2)10-11-25(24)32-21-12-15-27(16-13-21)20-7-4-5-8-20/h10-11,18,20-21,23H,3-9,12-17,19H2,1-2H3
• InChIKey: TVPLGWJLAGQTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-2-ylmethyl)-N-propylbenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-2-ylmethyl)-N-propylbenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-propyl-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26260778
• LogD (pH = 7.4): 1.5835903
• Log P: 3.635323
• 摩尔折射率: 127.2478 cm^3
• 极化性: 49.535778 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.58
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6