N-methyl-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 691367
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H31N3O4/c1-17-21(29-15-14-28-17)22(27)25-12-5-6-18(16-25)8-9-20(26)24(2)13-10-19-7-3-4-11-23-19/h3-4,7,11,18H,5-6,8-10,12-16H2,1-2H3
• InChIKey: HJBIUJVPYCLJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39671102
• LogD (pH = 7.4): 0.44010076
• Log P: 0.44068524
• 摩尔折射率: 111.9341 cm^3
• 极化性: 42.855217 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.41
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7