N-ethyl-8-methoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 362219
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: C1(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2OC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H39N3O3/c1-4-27(17-19-8-14-28(15-9-19)22-10-12-26(2)13-11-22)25(29)21-16-20-6-5-7-23(30-3)24(20)31-18-21/h5-7,19,21-22H,4,8-18H2,1-3H3
• InChIKey: OSVWEVAFMBQPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-methoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-8-methoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-8-methoxy-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0523233
• LogD (pH = 7.4): -0.7258834
• Log P: 2.0324428
• 摩尔折射率: 125.0653 cm^3
• 极化性: 48.745945 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.01
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4