3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 770282
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)CCC2CCN(Cc3cnccc3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O/c27-23(26-15-11-21-5-1-2-6-22(21)18-26)8-7-19-9-13-25(14-10-19)17-20-4-3-12-24-16-20/h1-6,12,16,19H,7-11,13-15,17-18H2
• InChIKey: SXNUWTMYXNNFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one
• 别名: 2-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24185282
• LogD (pH = 7.4): 1.4529991
• Log P: 2.808022
• 摩尔折射率: 109.5396 cm^3
• 极化性: 42.412243 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5