N-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase编号: 552897
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: N(C1CC1)(Cc1cc(C(N(C)C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(C(c1cccc(c1)CN(C1CC1)Cc1ccccn1)C)C
• InChI: InChI=1S/C20H27N3/c1-16(22(2)3)18-8-6-7-17(13-18)14-23(20-10-11-20)15-19-9-4-5-12-21-19/h4-9,12-13,16,20H,10-11,14-15H2,1-3H3
• InChIKey: IHJZNJZQNVXHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanamine
• 别名: N-{3-[1-(dimethylamino)ethyl]benzyl}-N-(pyridin-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6414102
• LogD (pH = 7.4): 1.3321239
• Log P: 3.3264515
• 摩尔折射率: 96.7069 cm^3
• 极化性: 37.983765 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