N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 341245
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)CCOC)Cc1cn(cc1)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1ccn(c1)C)CC1CCCO1
• InChI: InChI=1S/C21H35N3O3/c1-22-8-5-19(15-22)14-21(25)24(17-20-4-3-12-27-20)16-18-6-9-23(10-7-18)11-13-26-2/h5,8,15,18,20H,3-4,6-7,9-14,16-17H2,1-2H3
• InChIKey: TVUZODQAROAHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(1-methylpyrrol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.69178
• LogD (pH = 7.4): -0.02706157
• Log P: 1.4139842
• 摩尔折射率: 108.204 cm^3
• 极化性: 41.922577 Å^3
• 极化表面积: 46.94 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: 1.67
• LOG S: -2.26
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8