N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)spiro[2.4]heptane-1-carboxamide

• ChemBase编号: 657385
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C1(C2(C1)CCCC2)C(=O)N(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1CC21CCCC2)Cc1ccncc1
• InChI: InChI=1S/C23H35N3O2/c1-28-15-14-25-12-6-20(7-13-25)18-26(17-19-4-10-24-11-5-19)22(27)21-16-23(21)8-2-3-9-23/h4-5,10-11,20-21H,2-3,6-9,12-18H2,1H3
• InChIKey: FZMHHOQARCBQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)spiro[2.4]heptane-1-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)spiro[2.4]heptane-1-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)spiro[2.4]heptane-1-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.0588014
• LogD (pH = 7.4): 0.71390444
• Log P: 2.1565697
• 摩尔折射率: 111.8503 cm^3
• 极化性: 43.815277 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.03
• LOG S: -2.44
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4