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

• ChemBase编号: 401552
• 分子式: C22H39N3O2
• 平均质量: 377.56396
• 单一同位素质量: 377.3042275
• SMILES: N(C(=O)C1=CCCC1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1=CCCC1)CC1CCCN1CC
• InChI: InChI=1S/C22H39N3O2/c1-3-24-12-6-9-21(24)18-25(22(26)20-7-4-5-8-20)17-19-10-13-23(14-11-19)15-16-27-2/h7,19,21H,3-6,8-18H2,1-2H3
• InChIKey: IRPHEPPFXCKWDP-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}cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}cyclopent-1-ene-1-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9491315
• LogD (pH = 7.4): -0.59543383
• Log P: 2.2178335
• 摩尔折射率: 113.0279 cm^3
• 极化性: 43.777596 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: 3.35
• LOG S: -1.27
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7