1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 730035
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCc2cnccc2)CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)CCc1cccnc1
• InChI: InChI=1S/C18H27N3O2/c22-18(4-3-16-2-1-7-19-14-16)21-8-5-17(6-9-21)15-20-10-12-23-13-11-20/h1-2,7,14,17H,3-6,8-13,15H2
• InChIKey: BFTOQXPFLLAYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 4-({1-[3-(3-pyridinyl)propanoyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6846306
• LogD (pH = 7.4): 0.15033197
• Log P: 0.7472063
• 摩尔折射率: 90.7689 cm^3
• 极化性: 35.33714 Å^3
• 极化表面积: 45.67 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: 0.67
• LOG S: -0.79
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5