3-chloro-N-cyclopentyl-4-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 501187
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1CC21CCC2)NC1CCCC1
• InChI: InChI=1S/C24H31ClN2O3/c25-20-14-16(22(28)26-17-4-1-2-5-17)6-7-21(20)30-18-8-12-27(13-9-18)23(29)19-15-24(19)10-3-11-24/h6-7,14,17-19H,1-5,8-13,15H2,(H,26,28)
• InChIKey: YZJBZAQTPGINDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4500415
• LogD (pH = 7.4): 3.4500432
• Log P: 3.4500432
• 摩尔折射率: 116.6583 cm^3
• 极化性: 45.345783 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.04
• LOG S: -7.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5