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

• ChemBase编号: 364450
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cccn1C)C
• InChI: InChI=1S/C19H29N5O/c1-21(2)10-5-12-23-15-9-20-18(23)16-7-13-24(14-8-16)19(25)17-6-4-11-22(17)3/h4,6,9,11,15-16H,5,7-8,10,12-14H2,1-3H3
• InChIKey: LVNIGSJWZAHKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0256038
• LogD (pH = 7.4): -1.2002125
• Log P: 1.0713768
• 摩尔折射率: 101.4357 cm^3
• 极化性: 38.172955 Å^3
• 极化表面积: 46.3 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: 0
• Log P: -0.43
• LOG S: -2.65
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 6