4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(pyridin-4-ylmethyl)aniline

• ChemBase编号: 341254
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)c2ccc(NCc3ccncc3)cc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)c1ccc(cc1)NCc1ccncc1
• InChI: InChI=1S/C18H22N4O/c19-11-15-7-10-22(13-15)18(23)16-1-3-17(4-2-16)21-12-14-5-8-20-9-6-14/h1-6,8-9,15,21H,7,10-13,19H2
• InChIKey: QQHBGXZFTKRFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(pyridin-4-ylmethyl)aniline
• IUPAC传统名: 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(pyridin-4-ylmethyl)aniline
• 别名: (4-{[3-(aminomethyl)pyrrolidin-1-yl]carbonyl}phenyl)(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 19.643192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.600253
• LogD (pH = 7.4): -1.7770015
• Log P: 0.51958364
• 摩尔折射率: 93.0793 cm^3
• 极化性: 34.838394 Å^3
• 极化表面积: 71.25 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: 3
• 质子供体: 2
• Log P: -0.27
• LOG S: -1.24
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5