N,N-dimethyl-3-(1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 325986
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(Cc2cc(c3ncccc3)ccc2)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C22H29N3O/c1-24(2)22(26)12-11-18-8-6-14-25(16-18)17-19-7-5-9-20(15-19)21-10-3-4-13-23-21/h3-5,7,9-10,13,15,18H,6,8,11-12,14,16-17H2,1-2H3
• InChIKey: OYORCOSYBYORAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N,N-dimethyl-3-(1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N,N-dimethyl-3-{1-[3-(2-pyridinyl)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10794617
• LogD (pH = 7.4): 1.4678562
• Log P: 3.1546898
• 摩尔折射率: 106.3046 cm^3
• 极化性: 42.70671 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6