4-methoxy-1-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(prop-2-en-1-yl)piperidine

• ChemBase编号: 830511
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCC(CC1)(OC)CC=C
• Canonical SMILES: C=CCC1(OC)CCN(CC1)C(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C18H29N5O2/c1-3-6-18(25-2)7-10-22(11-8-18)17(24)16-14-23(21-20-16)13-15-5-4-9-19-12-15/h3,14-15,19H,1,4-13H2,2H3
• InChIKey: NQQOHFZYEQWNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(prop-2-en-1-yl)piperidine
• IUPAC传统名: 4-methoxy-1-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-(prop-2-en-1-yl)piperidine
• 别名: 4-allyl-4-methoxy-1-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4761825
• LogD (pH = 7.4): -2.0053768
• Log P: 0.75485426
• 摩尔折射率: 108.9766 cm^3
• 极化性: 37.182953 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.53
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6