N-methyl-3-(3-methylpiperidin-1-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 658865
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(CC(CN(C(=O)CCN2CC(CCC2)C)C)CC1)c1ccccc1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C21H33N3O/c1-18-7-6-12-23(15-18)13-11-21(25)22(2)16-19-10-14-24(17-19)20-8-4-3-5-9-20/h3-5,8-9,18-19H,6-7,10-17H2,1-2H3
• InChIKey: ILZRYQYMGSQCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(3-methylpiperidin-1-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(3-methylpiperidin-1-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• 别名: N-methyl-3-(3-methyl-1-piperidinyl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.84281003
• LogD (pH = 7.4): 0.42639115
• Log P: 2.7364292
• 摩尔折射率: 105.0691 cm^3
• 极化性: 40.383698 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6