(1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropyl)methanol

• ChemBase编号: 350158
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)CO)CC1)CN1CCOCC1)C
• Canonical SMILES: OCC1(CC1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-21-15(12-22-8-10-26-11-9-22)19-20-16(21)14-2-6-23(7-3-14)17(25)18(13-24)4-5-18/h14,24H,2-13H2,1H3
• InChIKey: PBWWHHMSTLMUMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.911079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2608815
• LogD (pH = 7.4): -1.1952176
• Log P: -1.1943128
• 摩尔折射率: 99.183 cm^3
• 极化性: 37.55994 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.26
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5