N-(1H-imidazol-2-ylmethyl)-N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 498400
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(N(Cc2ncc[nH]2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1ncc[nH]1)C)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-28(18-22-25-13-14-26-22)23-10-9-21(17-27-23)24(30)29-15-11-20(12-16-29)8-7-19-5-3-2-4-6-19/h2-6,9-10,13-14,17,20H,7-8,11-12,15-16,18H2,1H3,(H,25,26)
• InChIKey: IXBPBSDMAIGNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.608435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.885069
• LogD (pH = 7.4): 3.569674
• Log P: 3.5955632
• 摩尔折射率: 120.397 cm^3
• 极化性: 45.172977 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.52
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7