N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 512016
• 分子式: C21H39N3O2
• 平均质量: 365.55326
• 单一同位素质量: 365.3042275
• SMILES: N(C(=O)C1CCC1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1CCC1)CC1CCCN1CC
• InChI: InChI=1S/C21H39N3O2/c1-3-23-11-5-8-20(23)17-24(21(25)19-6-4-7-19)16-18-9-12-22(13-10-18)14-15-26-2/h18-20H,3-17H2,1-2H3
• InChIKey: OOEVJVNBPOHJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}cyclobutanecarboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2057023
• LogD (pH = 7.4): -0.83457226
• Log P: 1.9228771
• 摩尔折射率: 107.551 cm^3
• 极化性: 42.1747 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -0.56
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7