N-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase编号: 723693
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: N(C1CC1)(Cc1cnccc1)Cc1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)CN(C1CC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C20H27N3/c1-16(22(2)3)19-8-4-6-17(12-19)14-23(20-9-10-20)15-18-7-5-11-21-13-18/h4-8,11-13,16,20H,9-10,14-15H2,1-3H3
• InChIKey: YWLXNQSWUPDTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-N-(pyridin-3-ylmethyl)cyclopropanamine
• 别名: N-{3-[1-(dimethylamino)ethyl]benzyl}-N-(pyridin-3-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5143301
• LogD (pH = 7.4): 0.7419933
• Log P: 3.2449796
• 摩尔折射率: 97.2291 cm^3
• 极化性: 37.982883 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.57
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7