3-(2-methylpiperidin-1-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide

• ChemBase编号: 352087
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)Nc2cc(CN3CCCCC3)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H34N4O/c1-18-8-3-6-13-26(18)21-16-25(17-21)22(27)23-20-10-7-9-19(14-20)15-24-11-4-2-5-12-24/h7,9-10,14,18,21H,2-6,8,11-13,15-17H2,1H3,(H,23,27)
• InChIKey: MUUDUPLGBNFTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpiperidin-1-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2-methylpiperidin-1-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide
• 别名: 3-(2-methylpiperidin-1-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.320352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.231575
• LogD (pH = 7.4): 1.2322733
• Log P: 3.2903535
• 摩尔折射率: 112.3569 cm^3
• 极化性: 42.99615 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.26
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4