dimethyl(3-{2-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 557102
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c([nH]cc1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C19H29N5O/c1-15-17(5-8-20-15)19(25)24-12-6-16(7-13-24)18-21-9-14-23(18)11-4-10-22(2)3/h5,8-9,14,16,20H,4,6-7,10-13H2,1-3H3
• InChIKey: CCULISVVMJSXSP-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-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 15.022329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9697196
• LogD (pH = 7.4): -1.1443284
• Log P: 1.1272609
• 摩尔折射率: 101.8112 cm^3
• 极化性: 38.17625 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: -0.06
• LOG S: -2.96
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6