1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane

• ChemBase编号: 838223
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C(CN(C2CCN(C(=O)c3ncccc3)CC2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C1CCN(CC1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C23H36N4O/c1-18(2)22-17-26(12-5-13-27(22)16-19-7-8-19)20-9-14-25(15-10-20)23(28)21-6-3-4-11-24-21/h3-4,6,11,18-20,22H,5,7-10,12-17H2,1-2H3
• InChIKey: BVRFLXNYNDAOOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[1-(pyridin-2-ylcarbonyl)piperidin-4-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0101674
• LogD (pH = 7.4): -0.6941609
• Log P: 2.4579492
• 摩尔折射率: 114.1239 cm^3
• 极化性: 44.447533 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.96
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5