3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 442765
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(Cc2cc3c(OCC3)cc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H33N3O2/c1-27(15-11-23-6-2-3-13-26-23)25(29)10-8-20-5-4-14-28(18-20)19-21-7-9-24-22(17-21)12-16-30-24/h2-3,6-7,9,13,17,20H,4-5,8,10-12,14-16,18-19H2,1H3
• InChIKey: KGNWLOPCLXOSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.051781822
• LogD (pH = 7.4): 1.6837945
• Log P: 3.0467892
• 摩尔折射率: 120.103 cm^3
• 极化性: 46.6835 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.02
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8