methyl[(1-phenylpyrrolidin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 380799
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: N1(CC(CN(Cc2cnccc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cccnc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C18H23N3/c1-20(13-16-6-5-10-19-12-16)14-17-9-11-21(15-17)18-7-3-2-4-8-18/h2-8,10,12,17H,9,11,13-15H2,1H3
• InChIKey: FMVJXBOFGPOWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenylpyrrolidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl[(1-phenylpyrrolidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-(1-phenyl-3-pyrrolidinyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43692568
• LogD (pH = 7.4): 1.241472
• Log P: 2.6724854
• 摩尔折射率: 88.5116 cm^3
• 极化性: 33.895405 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -0.91
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5