N,N-dimethyl-3-(1-{[4-(pyridin-3-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 564575
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(Cc2ccc(c3cnccc3)cc2)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)Cc1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C22H29N3O/c1-24(2)22(26)12-9-18-5-4-14-25(16-18)17-19-7-10-20(11-8-19)21-6-3-13-23-15-21/h3,6-8,10-11,13,15,18H,4-5,9,12,14,16-17H2,1-2H3
• InChIKey: LBDMKADFQMGXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(1-{[4-(pyridin-3-yl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N,N-dimethyl-3-(1-{[4-(pyridin-3-yl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N,N-dimethyl-3-{1-[4-(3-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): -0.5748456
• LogD (pH = 7.4): 0.9701051
• Log P: 2.7688396
• 摩尔折射率: 106.6766 cm^3
• 极化性: 42.70462 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: 2.38
• LOG S: -3.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6