3-[(dimethylamino)methyl]-1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 739734
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(c2cc(C(=O)N3CCN(CC3)C)ccn2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)c1nccc(c1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-20(2)13-18(25)5-7-23(14-18)16-12-15(4-6-19-16)17(24)22-10-8-21(3)9-11-22/h4,6,12,25H,5,7-11,13-14H2,1-3H3
• InChIKey: JHMPIYNSHICFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{4-[(4-methyl-1-piperazinyl)carbonyl]-2-pyridinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.985764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.8163123
• LogD (pH = 7.4): -1.9931452
• Log P: -0.19630013
• 摩尔折射率: 100.3327 cm^3
• 极化性: 37.72337 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.8
• LOG S: -1.51
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4