1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase编号: 628079
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)N)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(C1(N)CC1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H30N6O/c1-22-15(13-23-9-3-2-4-10-23)20-21-16(22)14-5-11-24(12-6-14)17(25)18(19)7-8-18/h14H,2-13,19H2,1H3
• InChIKey: QEFZIHZTEAEMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC传统名: 1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• 别名: 1-({4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4030232
• LogD (pH = 7.4): -1.4501203
• Log P: -0.41090372
• 摩尔折射率: 99.1863 cm^3
• 极化性: 37.727543 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.03
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4