1-amino-N-{2-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 669193
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(=O)NCCC2CN(Cc3cc4c(occ4)cc3)CCC2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NCCC1CCCN(C1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C20H27N3O2/c21-20(7-8-20)19(24)22-9-5-15-2-1-10-23(13-15)14-16-3-4-18-17(12-16)6-11-25-18/h3-4,6,11-12,15H,1-2,5,7-10,13-14,21H2,(H,22,24)
• InChIKey: UZDCMWMLXYTMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{2-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-{2-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-amino-N-{2-[1-(1-benzofuran-5-ylmethyl)piperidin-3-yl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.641529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.988622
• LogD (pH = 7.4): -0.7200562
• Log P: 1.7785417
• 摩尔折射率: 98.2971 cm^3
• 极化性: 39.617535 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.69
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6