dimethyl(3-{2-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 784261
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)c([nH]cc1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C19H29N5O/c1-15-17(7-8-20-15)19(25)24-11-4-6-16(14-24)18-21-9-13-23(18)12-5-10-22(2)3/h7-9,13,16,20H,4-6,10-12,14H2,1-3H3
• InChIKey: ACJOOJWHNDLQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 15.021112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8001082
• LogD (pH = 7.4): -0.9866807
• Log P: 1.2831683
• 摩尔折射率: 101.6572 cm^3
• 极化性: 38.17616 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.01
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6